Fix Deform Lammps

This fix computes a global scalar and a global 3-vector of forces, which can be accessed by various output commands. 在lammps手册中,对fix deform中的几个参数理解的不是特别好,请问 fix 1 all deform 1 x final 0. This allows to set bptype in the srp pair style directly, and deletes any excess particles particles of bptype before creating new ones. According to the manual, the 'erate' argument changes the specified dimension (for example x length) of the box via "constant displacement". I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. Lammps Manual - Free ebook download as PDF File (. 0,z方向尺寸由0变为5. I guess it does check once the total strain, that means strain rate * Timesteps , if it find its going to be more deformation than the size of the box it fails. E: More than one fix deform Only one fix deform can be defined at a time. Fix deform is changing yz too much with xy. All particles in the group must be finite-size. Dear LAMMPS Users, Hello. d: No such file or directory. lammps region ll block 0. I would like to deform the blue material along xx direction in LAMMPS. Lammps 22Feb18 Installation - Free download as PDF File (. Table of Contents LAMMPS Documentation1. Lammps Manual - Free ebook download as PDF File (. tensile strain), it may be physically undesirable to hold the other 2 box lengths constant (unspecified by fix deform) since that implies a density change. The strain rate can then continue to change as before. These keywords give you the ability to specify all 6 components of an external stress tensor, and to couple various of these components together so that the dimensions they represent are varied together during a constant-pressure simulation. uncompute, compute_modify, fix ave/atom, fix ave/spatial, fix ave/time, fix ave/histo. Is it possible to apply uniaxial deformation in LAMMPS w/o using fix deform command? I would like to deform the blue material along xx direction in LAMMPS. See the Making LAMMPS section for more info. the "fix deform" command will change the simulation box size/shape and the "fix move" command will change atom positions and velocities in a prescribed manner. Lammps Users Manual - Free ebook download as PDF File (. pdf), Text File (. LAMMPS 19 Sep 2019. Print a list of options compiled into this executable for each LAMMPS style (atom_style, fix, compute, pair_style, bond_style, etc). This happens in one of 3 ways. txt) or read book online for free. Is there any alternative to do that? Thanks. 对于lammps,实现疲劳循环加载的方法随着加载方式的不同而不同,如有用velocity施加给边界原子来实现加载;也可以用fix deform erate 来实现加载,这里. 在lammps手册中,对fix deform中的几个参数理解的不是特别好,请问 fix 1 all deform 1 x final 0. Fix deform is changing yz too much with xy. Lammps Manual - Free ebook download as PDF File (. I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. fix nvt / sllod 命令可用于对剪切流体进行恒温,并对系统的 SLLOD 运动方程进 行积分。通过减去剪切原子的流速,fix nvt / sllod 命令使用 compute temp/deform 计 算热温度。通过使用 fix ave / chunk 命令来监视流体的速度曲线和其他性质。. 如果你想做周期性边界又想在拉伸方向出现位移, 那么推荐使用这个. pdf), Text File (. This fix is not invoked during energy. As described below, the desired simulation box size and shape at the end of the run are determined by the parameters of the fix deform command. Restart, fix_modify, output, run start/stop, minimize info: No information about this fix is written to binary restart files. I would like to deform the blue material along xx direction in LAMMPS. According to the manual, "For solids or liquids, note that when one dimension of the box is expanded via fix deform (i. 715 fix deform command. Now the input script is running but Volume value remains constant as a. various small LAMMPS manual updates: PR #1265; packages MEAM and REAX have been removed: PR #1254 (Axel Kohlmeyer, Temple U) issues with incorrect volume fluctuation for Nose-Hoover barostat fixes have been resolved: PR #1259(Aidan Thompson, SNL) correctly detect suffixed versions of fix deform in fix nvt/sllod: PR #1255 (Stan Moore, SNL). mp = use fix viscosity and the Muller-Plathe method in. See the Making LAMMPS section for more info. We proposed a thinning approximation (TA) for estimation of the two-dimensional (2D) wide-angle scattering patterns from Kremer-Grest polymer melts under shear. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. LAMMPS will warn you if fix deform is defined and its remap setting is not consistent with this compute. I would like to deform the blue material along xx direction in LAMMPS. Print a list of options compiled into this executable for each LAMMPS style (atom_style, fix, compute, pair_style, bond_style, etc). Restart, fix_modify, output, run start/stop, minimize info: No information about this fix is written to binary restart files. 61 region box block 0 4 0 4 0 4 # x,y,z 各方向上的晶胞重复单元数,也即区域大小 create_box 1 box # 将上述区域指定为模拟的盒子 create_atoms 1 box # 将原子按晶格填满盒子 pair_style eam. Is there any alternative to do that? Thanks. so everything seems to be working, but the energies are off. 0001 units box remap x. The scalar is the potential energy discussed above. It is only enabled if LAMMPS was built with that package. 0 80 units box这样每1step…. txt) or read book online for free. They are also listed in more compact form on the Commands fix doc page. Scribd is the world's largest social reading and publishing site. The linear style moves atoms at a constant velocity, so that their position X = (x,y,z) as a function of time is given in vector notation as. Many other fixes can also be used to time-vary simulation parameters, e. Join GitHub today. As discussed in the fix deform command, when the tilt value reaches a limit, the box is reshaped to the opposite limit which is an equivalent tiling of periodic space. This fix is not invoked during energy. various small LAMMPS manual updates: PR #1265; packages MEAM and REAX have been removed: PR #1254 (Axel Kohlmeyer, Temple U) issues with incorrect volume fluctuation for Nose-Hoover barostat fixes have been resolved: PR #1259(Aidan Thompson, SNL) correctly detect suffixed versions of fix deform in fix nvt/sllod: PR #1255 (Stan Moore, SNL). Dear LAMMPS Users, Hello. I would like to deform the blue material along xx direction in LAMMPS. It was developed at Sandia National Laboratories, a US Department of Energy facility, with funding from the DOE. LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. 在lammps手册中,对fix deform中的几个参数理解的不是特别好,请问 fix 1 all deform 1 x final 0. This allows to set at which level of the r-RESPA integrator the fix is adding its forces. Jump to: navigation, search. I have modeled a triclinic simulation box and I would like to apply a shear stress to the box subject to NVT ensemble. Lammps Manual - Free ebook download as PDF File (. Fix deform cannot use yz variable with xy The yz setting cannot be a variable if xy deformation is also specified. Some commands that work with triclinic boxes, e. See the command doc pages for details. Table of Contents LAMMPS Documentation1. During the deformation, the stress and strain are stored in a file, which can be used to plot the stress-strain curve. LAMMPS manual 05/2016. I would like to deform the blue material along xx direction in LAMMPS. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. Using compute temp/deform with no fix deform defined This is probably an error, since it makes little sense to use compute temp/deform in this case. lammps中deform命令的使用? Fran 不是fix 1 all deform 1 x final 0. See the Making LAMMPS section for more info. 5 * K * r^2. However, fix deform can continuously strain a box by an arbitrary amount. fix_deform. LAMMPS will warn you if fix deform is defined and its remap setting is not consistent with this compute. i must be missing something, but i am. 0,z方向尺寸由0变为5. 0 z final 0. pdf), Text File (. This fix computes a global scalar and a global 3-vector of forces, which can be accessed by various output commands. I have modeled a triclinic simulation box and I would like to apply a shear stress to the box subject to NVT ensemble. A compute of this style is created by the fix nvt/sllod command to compute the thermal temperature of atoms for thermostatting purposes. This fix is not invoked during energy. We use cookies to offer you a better experience, personalize content, tailor advertising, provide social media features, and better understand the use of our services. E: More than one fix deform Only one fix deform can be defined at a time. Dear LAMMPS Users, Hello. If fix deform does remap atom positions, then they appear to move with the box but their velocity is not changed, and thus they do NOT have the streaming velocity assumed by this compute. /* ----- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps. E: Temperature for fix nvt/sllod does not have a bias: The specified compute must compute temperature with a bias. 002 units box run 300000 之前没用fix 5 lower setforce 0 0 0 时,lower产生的位移更. LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator Brought to you by: sjplimp. This is because LAMMPS cannot determine if the yz setting will induce a box flip which would be invalid if xy is also changing. They are also listed in more compact form on the Commands fix doc page. recenter and fix momentum, if you take a. Search Search. 在lammps采用分子动力学模拟对于固体进行拉伸测试时,有许许多多的方法,主要包括周期性的加载和非周期性的加载,非周期性加载可以通过设置两端的end为刚体,然后设置固定的速度;或者直接fix linear move;甚至最直接的方法还包括采用在材料两端加力(fix …. ' If you wish to use multiple processors, use the mpirun command. As described below, the desired simulation box size and shape at the end of the run are determined by the parameters of the fix deform command. You can also take a look a compute temp/deform whcih can be coupled with a thermostat like fix langevin and which takes out the deformation component of velocity. Lammps Users Manual - Free ebook download as PDF File (. cpp/h below. mp = use fix viscosity and the Muller-Plathe method in. See the Making LAMMPS section for more info. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. The scalar is the spring energy = 0. fix deform command; fix deform/kk command; fix deposit command; fix drag command; fix drude command; fix drude/transform/direct command;. LAMMPS命令官方手册; LAMMPS中文翻译全部命令索引. However, fix deform can continuously strain a box by an arbitrary amount. d: No such file or directory. Fix deform cannot use yz variable with xy The yz setting cannot be a variable if xy deformation is also specified. According to the manual, the 'erate' argument changes the specified dimension (for example x length) of the box via "constant displacement". Join GitHub today. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. E: Using fix nvt/sllod with no fix deform defined. pdf), Text File (. 4 Running multiple simulations from one input script36. Dear Lammps Users, I have a question about the 'fix deform' command of Lammps. Is there any alternative to do that? Thanks. A compute of this style can also be used by any command that computes a temperature, e. This is because LAMMPS cannot determine if the yz setting will induce a box flip which would be invalid if xy is also changing. d: No such file or directory. See the Making LAMMPS section for more info. 0 Description: Change the volume and/or shape of the simulation box during a dynamics run. Run this using LAMMPS in UNIX. lammps中deform命令的使用? Fran 不是fix 1 all deform 1 x final 0. 大家好,小弟新手,刚接触lammps一个多月,现在勉强可以运行起来了。我主要研究的是拉伸的模拟,参考了相关资料后,我使用的是fix npt和fix deform命令做的。对于计算结果,我有2个疑问:. Here is an example LAMMPS input script. 0 units box group lower region ll group upper region uu group boundary union lower upper group mobile subtract all boundary. Default is the outermost level. The tutorial explains basic LAMMPS commands and shows how to make a movie using AtomEye and ImageJ. A compute of this style is created by the fix nvt/sllod command to compute the thermal temperature of atoms for thermostatting purposes. As discussed in the fix deform command, when the tilt value reaches a limit, the box is re-shaped to the opposite limit which is an equivalent tiling of periodic space. In LAMMPS, a “fix” is any operation that is applied to the system during timestepping or minimization. LAMMPS中使用fix deform命令拉伸单层石墨烯的算例子+附in文件 已有 5168 次阅读 2018-7-23 20:00 | 系统. This allows to set at which level of the r-RESPA integrator the fix is adding its forces. fix_deform. Implementation of Dual Resolution Simulation Methodology in LAMMPS 7 of 128 DMPC molecules in water, running over a total of 175 ps. I would like to deform the blue material along xx direction in LAMMPS. It is only enabled if LAMMPS was built with that package. txt) or read book online for free. This fix is part of the ASPHERE package. These keywords give you the ability to specify all 6 components of an external stress tensor, and to couple various of these components together so that the dimensions they represent are varied together during a constant-pressure simulation. For more details on how the SRD model is implemented in LAMMPS, this paper describes the implementation and usage of pure SRD fluids. This fix style is part of the SHOCK package. Print a list of options compiled into this executable for each LAMMPS style (atom_style, fix, compute, pair_style, bond_style, etc). I would like to deform the blue material along xx direction in LAMMPS. 5 * K * r^2. Dear Lammps Users, I have a question about the 'fix deform' command of Lammps. As discussed in the fix deform command, when the tilt value reaches a limit, the box is reshaped to the opposite limit which is an equivalent tiling of periodic space. X(t) = X0 + V * delta where X0 = (x0,y0,z0) is their position at the time the fix is specified, V is the specified velocity vector with components (Vx,Vy,Vz), and delta is the time elapsed since the fix was specified. 在lammps采用分子动力学模拟对于固体进行拉伸测试时,有许许多多的方法,主要包括周期性的加载和非周期性的加载,非周期性加载可以通过设置两端的end为刚体,然后设置固定的速度;或者直接fix linear move;甚至最直接的方法还包括采用在材料两端加力(fix …. back to Atomistic Deformation of Amorphous Polyethylene. Restart, fix_modify, output, run start/stop, minimize info: No information about this fix is written to binary restart files. LAMMPS will warn you if fix deform is defined and its remap setting is not consistent with this compute. Table of Contents 4. mp = use fix viscosity and the Muller-Plathe method in. fix_deform. The strain rate can then continue to change as before. I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. It is only enabled if LAMMPS was built with that package. I guess it does check once the total strain, that means strain rate * Timesteps , if it find its going to be more deformation than the size of the box it fails. They are also listed in more compact form on the Commands fix doc page. cpp/h below. lammps fix deform 实现控制应变的循环加载的一个问题_青海长云暗雪山_新浪博客_青海长云暗雪山_新浪博客,青海长云暗雪山, 对于lammps,实现疲劳循环加载的方法随着加载方式的不同而不同,如有用velocity施加给边界. wall = move a wall to shear the fluid between two walls in. I have tried to install LAMMPS in ubuntu 9. Due to the vacuum I cannot use fix. Search Search. 001 remap v fix 1 all deform 10 y delta -0. According to the manual, "For solids or liquids, note that when one dimension of the box is expanded via fix deform (i. Many other fixes can also be used to time-vary simulation parameters, e. The strain rate can then continue to change as before. so everything seems to be working, but the energies are off. This allows to set bptype in the srp pair style directly, and deletes any excess particles particles of bptype before creating new ones. During the simulation, firstly, the chain was left for do deform freely under the molecular forces and a random atomic fluctuation due to the temperature. All particles in the group must be finite-size. LAMMPS 19 Sep 2019. Fix deform is changing yz too much with xy. 4 z final 0. fix deform command; fix deform/kk command; fix deposit command; fix drag command; fix drude command; fix drude/transform/direct command;. 0,z方向尺寸由0变为5. Fix deform cannot use yz variable with xy The yz setting cannot be a variable if xy deformation is also specified. LAMMPS will print the info and immediately exit if this switch is used. LAMMPS中使用fix deform命令拉伸单层石墨烯的算例子+附in文件 已有 5168 次阅读 2018-7-23 20:00 | 系统. lammps fix deform 实现控制应变的循环加载的一个问题_青海长云暗雪山_新浪博客_青海长云暗雪山_新浪博客,青海长云暗雪山, 对于lammps,实现疲劳循环加载的方法随着加载方式的不同而不同,如有用velocity施加给边界. 0 z final 0. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. gk = use the Green-Kubo method in. 2018-01-09 lammps该怎么入门? 2017-11-05 如何在lammps中实现将分子的运动固定在某个区域; 2014-12-11 lammps 铁 为什么温度设为300k; 2015-06-18 lammps中程序如何从0K升到100K 12; 2017-04-13 Lammps fixnve 为什么温度也一直升高 2; 2015-11-27 lammps该怎么入门 96; 2017-05-18 lammps 中的fix deform. Search Search. The strain rate can then continue to change as before. #input file for uniaxial strain # ----- Initialize Simulation ----- clear units metal atom_style atomic dimension 3 boundary p p p atom_modify map array read_data data. Lammps 22Feb18 Installation - Free download as PDF File (. According to the manual, the 'erate' argument changes the specified dimension (for example x length) of the box via "constant displacement". GitHub is home to over 40 million developers working together to host and review code, manage projects, and build software together. E: Using fix nvt/sllod with no fix deform defined. fix 1 all deform 100 x erate 0. txt) or read book online for free. As discussed in the fix deform command, when the tilt value reaches a limit, the box is flipped to the opposite limit which is an equivalent tiling of periodic space. [cited] lammps, velocity, deform_Eshelby_新浪博客,Eshelby, fix 4 mobile deform 1000 z erate 0. LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. LAMMPS is a classical molecular dynamics simulation code designed to run efficiently on parallel computers. tensile strain), it may be physically undesirable to hold the other 2 box lengths constant (unspecified by fix deform) since that implies a density change. LAMMPS命令官方手册; LAMMPS中文翻译全部命令索引. i must be missing something, but i am. Tutorial de lammps. The fix_modify respa option is supported by this fix. If fix deform does remap atom positions, then they appear to move with the box but their velocity is not changed, and thus they do NOT have the streaming velocity assumed by this compute. it can start from mid-run and between run restarts and data files converted from either. Table of Contents LAMMPS Documentation1. einstein = use the Einstein version of Green-Kubo method All the systems have around 800 atoms. A compute of this style is created by the fix nvt/sllod command to compute the thermal temperature of atoms for thermostatting purposes. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. LAMMPS Large-scale Atomic/Molecular Massively Parallel Simulator Brought to you by: sjplimp. The strain rate can then continue to change as before. Print a list of options compiled into this executable for each LAMMPS style (atom_style, fix, compute, pair_style, bond_style, etc). Scribd is the world's largest social reading and publishing site. gov, Sandia National Laboratories Steve Plimpton, [email protected] Is there any alternative to do that? Thanks. I guess it does check once the total strain, that means strain rate * Timesteps , if it find its going to be more deformation than the size of the box it fails. Now the input script is running but Volume value remains constant as a. This fix computes a global scalar which can be accessed by various output commands. Manual Lammps - Free ebook download as PDF File (. Fix deform is changing yz too much with xy. pdf), Text File (. 0 z final 0. Is there any alternative to do that? Thanks. I have tried to install LAMMPS in ubuntu 9. As discussed in the fix deform command, when the tilt value reaches a limit, the box is reshaped to the opposite limit which is an equivalent tiling of periodic space. Lammps Manual - Free ebook download as PDF File (. 【讨论】Lammps中deform相关研究与关于弛豫过程中的timestep 分子模拟 LAMMPS/DL_POLY 小木虫 论坛 fix deform : 这一命令多用在非. I had a question regarding the fix deform command. recenter and fix momentum, if you take a. The size/shape change is induced by use of the fix deform command. Near the end of the LAMMPS script, use the 'dump' command in order to output desired data to a 'custom' file type for use in Ovito. This allows to set at which level of the r-RESPA integrator the fix is adding its forces. All particles in the group must be finite-size. You can also take a look a compute temp/deform whcih can be coupled with a thermostat like fix langevin and which takes out the deformation component of velocity. I would like to deform the blue material along xx direction in LAMMPS. If fix deform does remap atom positions, then they appear to move with the box but their velocity is not changed, and thus they do NOT have the streaming velocity assumed by this compute. Join GitHub today. As described below, the desired simulation box size and shape at the end of the run are determined by the parameters of the fix deform command. This fix is part of the ASPHERE package. LAMMPS 19 Sep 2019. it can start from mid-run and between run restarts and data files converted from either. gov, Sandia National Laboratories Steve Plimpton, [email protected] Is there any alternative to do that? Thanks. 文件名可以是变量。 系统默认的 log 文件是 log. Contribute to CFDEMproject/LAMMPS development by creating an account on GitHub. Run this using LAMMPS in UNIX. Here is an example LAMMPS input script. Due to the vacuum I cannot use fix deform command with periodic boundary conditions. It looks like a bad idea to attempt linking against two widely different versions of icpc libraries (17. 0001 units box remap x. This fix is part of the ASPHERE package. This fix requires that atoms store torque and angular momentum and a quaternion as defined by the atom_style ellipsoid command. Because the state of the random number generator is not saved in restart files, this means you cannot do "exact" restarts with this fix, where the simulation continues on the same as if no restart had taken place. 大家好,小弟新手,刚接触lammps一个多月,现在勉强可以运行起来了。我主要研究的是拉伸的模拟,参考了相关资料后,我使用的是fix npt和fix deform命令做的。对于计算结果,我有2个疑问:. This fix computes a global scalar and a global 3-vector of forces, which can be accessed by various output commands. 0 120 y final 0 36. The end of the logfile/screen output should look like this:. View source for LAMMPS Nanowire Deformation ← LAMMPS Nanowire Deformation. This happens in one of 3 ways. Dear LAMMPS Users, Hello. If fix deform changes the xy,xz,yz tilt factors, then the simulation box must be triclinic, even if its initial tilt factors are 0. 在lammps采用分子动力学模拟对于固体进行拉伸测试时,有许许多多的方法,主要包括周期性的加载和非周期性的加载,非周期性加载可以通过设置两端的end为刚体,然后设置固定的速度;或者直接fix linear move;甚至最直接的方法还包括采用在材料两端加力(fix …. LAMMPS中使用fix deform命令拉伸单层石墨烯的算例子+附in文件 已有 5168 次阅读 2018-7-23 20:00 | 系统. Is there any alternative to do that? Thanks. In /src all the real cpp codes can be found, which is actually doing all the computation required for the simulation. LAMMPS is a classical molecular dynamics code that models an ensemble of particles in a liquid, solid, or gaseous state. wall = move a wall to shear the fluid between two walls in. txt) or read online for free. pdf), Text File (. i must be missing something, but i am. A parallel molecular dynamics code, LAMMPS, that incorporates domain decomposition is used to deform the polymer simulation cells. How to stop graphene sheet (not atoms) from moving in the simulation box using LAMMPS? in zigzag direction of graphene with fix deform command. If you want to thermostat with fix deform, you should use fix nvt/sllod (if you are shearing) or fix langevin, rather than fix nvt. Lammps Users Manual - Free ebook download as PDF File (. If fix deform does remap atom positions, then they appear to move with the box but their velocity is not changed, and thus they do NOT have the streaming velocity assumed by this compute. How to stop graphene sheet (not atoms) from moving in the simulation box using LAMMPS? in zigzag direction of graphene with fix deform command. You can also take a look a compute temp/deform whcih can be coupled with a thermostat like fix langevin and which takes out the deformation component of velocity. For more details on how the SRD model is implemented in LAMMPS, this paper describes the implementation and usage of pure SRD fluids. thermo_modify, fix temp/rescale, fix npt, etc. Due to the vacuum I cannot use fix. Fix deform is changing yz too much with xy. various small LAMMPS manual updates: PR #1265; packages MEAM and REAX have been removed: PR #1254 (Axel Kohlmeyer, Temple U) issues with incorrect volume fluctuation for Nose-Hoover barostat fixes have been resolved: PR #1259 (Aidan Thompson, SNL) correctly detect suffixed versions of fix deform in fix nvt/sllod: PR #1255 (Stan Moore, SNL). 001 remap v fix 1 all deform 10 y delta -0. tensile strain), it may be physically undesirable to hold the other 2 box lengths constant (unspecified by fix deform) since that implies a density change. However they can cause problems when such atoms are used with the fix rigid or replicate commands. Lammps Manual - Free ebook download as PDF File (. However, fix deform can continuously strain a box by an arbitrary amount. LAMMPS命令官方手册; LAMMPS中文翻译全部命令索引. Is there any alternative to do that? Thanks. E: Using fix nvt/sllod with inconsistent fix deform remap option: Fix nvt/sllod requires that deforming atoms have a velocity profile: provided by "remap v" as a fix deform option. This fix computes a global scalar which can be accessed by various output commands. If fix deform changes the xy,xz,yz tilt factors, then the simulation box must be triclinic, even if its initial tilt factors are 0. Read rendered documentation, see the history of any file, and collaborate with contributors on projects across GitHub. 4 z final 0. It is only enabled if LAMMPS was built with that package. The strain rate can then continue to change as before. tensile strain), it may be physically undesirable to hold the other 2 box lengths constant (unspecified by fix deform) since that implies a density change. We proposed a thinning approximation (TA) for estimation of the two-dimensional (2D) wide-angle scattering patterns from Kremer-Grest polymer melts under shear. Is there any alternative to do that? Thanks. You can also take a look a compute temp/deform whcih can be coupled with a thermostat like fix langevin and which takes out the deformation component of velocity. How to stop graphene sheet (not atoms) from moving in the simulation box using LAMMPS? in zigzag direction of graphene with fix deform command. 0 units box 这个命令中,是不是一个步长之后将x方向尺寸由零变为9. I have a simulation box that contains crosslinked polymer chains, and if I apply uniaxial elongation to the the box under NVT ensemble, I obtain a stress strain plot. I would like to deform the blue material along xx direction in LAMMPS. This fix is part of the ASPHERE package. i must be missing something, but i am. According to the manual, the 'erate' argument changes the specified dimension (for example x length) of the box via "constant displacement". The fix_modify respa option is supported by this fix. Is it possible to apply uniaxial deformation in LAMMPS w/o using fix deform command? I would like to deform the blue material along xx direction in LAMMPS.