packmol < in.inp 得到in.xyz,然后用VMD将其转成Lammps适用的data文件。用atomsk等软件也可以。 (linux命令行) vmd in.xyz (进入VMD 控制台) topo clearbonds topo writelammpsdata in.data full 这样我们就得到了一个atom_style为full的结构文件。看一眼: (in.data) LAMMPS data file. CGCMM style. atom...
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LAMMPS GUI will by default not create a log file, but % instead capture the screen output. This can be stored to a file and % then the YAML content extracted. Also, this could be automated by % adding a "export thermo data to YAML" feature to the log window of the % GUI. In \...
将模拟过程保存为动画:主菜单Extensions→Visualization→Movie Maker,会弹出一个名为VMD Movie Generator的菜单。先在Movie Settings下选择Trajectory即输出轨迹(此菜单下还可决定是否删除在制作动画过程中生成的一系列图片),再点Set working directory设置输出动画的地址。如果要输出GIF格式的图片,则Fornat→Animated GIF(...
Second, PyL3dMD assumes that the atom style is “full” when importing the atom section from the LAMMPS input data file, where “full” is one of the atoms styles for describing the information of each atom in the data file in LAMMPS following the order of “atom ID, molecule ID, atom...
lammps模拟实例详解.pdf,# Big colloid particles and small LJ particles units lj This command sets the style of units used for a simulation. It determines the units of all quantities specified in the input script and data file, as well as quantities output
The main content of this excerpt describes the process of generating datasets for training a deep potential model using a concurrent learning scheme with DP Generator (DPGEN). The process involves three iterative steps: DP Training in DeePMD-kit: This is where the deep potential model is trained...
lammps模拟实例详解.doc,# Big colloid particles and small LJ particles units lj This command sets the style of units used for a simulation. It determines the units of all quantities specified in the input script and data file, as well as quantities output
data命令中的data中指明的格式一致 简单点就是与data中设置的bond的格式一致 同时与键有关的原子的信息也会输入到dump文件中 运行过程中 一旦有bond被破坏了 那么bondstyle会被置零 同时该键不输入到file中 而那些被turnoff的键 seethefixshakeordelete bondscommands 的键类型将会被置负数输入到file中 文件以 bin...
Big colloid particles and small LJ particlesunits ljThis command sets the style of units used for a simulation. It determines the units of all quantities specified in the script and data file, as we,蚂蚁文库