-crm_in file input file (.imp) for conversion from CHARMM file format --des_in file ....
LAMMPS input files are typically written in a simple text format and can be created using atext editor. Once the input files are ready, you can run LAMMPS using the command line interface, specifying the input file as an argument. During the simulation, LAMMPS will output data files ...
### Read the atomic velocity data from the lammps dump file # Noted that the atomic ID should be sorted, set "dump_modify dump_id sort id" in lammps input file v_all = np.zeros((num_frame, N, 3)) # Initialize the velocity data fin = open(fileName, "r") for i in range(num...
ERROR on proc 0: reaxff_Fe_C_O_H_Cl_Na.Na:46: Invalid force field file format (../reax...
软件的作者是Pierre Hirel(具体文献参考Pierre Hirel, Comput. Phys. Comm.197(2015) 212)。作者在quick start中为我们介绍了一下atomsk的使用方法,不管是什么操作系统,使用atomsk,一定要在命令行进行操作。具体操作为: 打开终端-输入命令-回车执行。 输入格式为:atomsk <inputfile> <format>(以转化格式为例)...
deflammpsGenerateE(vaspPOSCAR, preCmd, postCmd, vRatio):# Convert tolammpsinput configure format, rescale accordinglylammpsConfig ="lmp.config"lammpsPOSCAR ="POSCAR_eos"shutil.copyfile(vaspPOSCAR, lammpsPOSCAR) poscarGrow.poscarGrow(lammpsPOSCAR, lammpsPOSCAR,3,3,3) ...
system(commands) a=read(fname,index="-1",format="lammps-dump-text") write("dump.vasp",a,format="vasp") 从dump中抽取特定帧 Usage: python dump2pos.py dump_file [N]N is the frame index; if no N input, output the last frame #!/usr/bin/env python from ase.io import read,write...
2,MS里面File->Export...->格式选CIF,输出成CIF文件 (pdb也行)3,VESTA里面打开刚刚输出的CIF4,VESTA里面File->Export data...->格式选VASP(POSCAR,*.vasp),选Fractional coordinate,输出成vasp的input5,Ovito里面打开刚刚出的vasp文件6,后面不用说了吧。。。
fix scaling bug in compute xrd when using radians as input error out if fixes gcmc, sgcmc, widom, charge regulation and pair style dscmc are used without per-type masses flag that INTEL package is incompatible with run style verlet/split ...
lammps dump 命令用法 dump ID group-ID style N file args （具体每个变量意思请查lammps说明文档）我一般用得比较简单，比如我在input script里面放上这几句：dump 5 all xyz 2000 model_change.xyz dump_modify 5 element Si Ge sort id format "%5s %28.16e %28.16e %28.16e"run20000 简...