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将material studio 构型转化为lammps可读取的data文件

已有 892 次阅读 2021-3-16 14:23 |个人分类:学习笔记|系统分类:科研笔记

一、msi2lammps  命令用法

 USAGE: msi2lmp.exe <ROOTNAME> {-print #} {-class #} {-frc FRC_FILE}

                {-ignore} {-nocenter} {-shift # # #}

   -- msi2lmp.exe is the name of the executable

   -- <ROOTNAME> is the base name of the .car and .mdf files

   -- -2001

         Output lammps files for LAMMPS version 2001 (F90 version)

         Default is to write output for the C++ version of LAMMPS

   -- -print (or -p)

# is the print level  0 - silent except for error messages

                       1 - minimal (default)

                               2 - verbose (usual for developing and checking new data files for consistency)

                               3 - even more verbose (additional debug info)

   -- -ignore (or -i)     ignore errors about missing force field parameter and treat them as warnings instead.

   -- -nocenter (or -n)   do not recenter the simulation box around the geometrical center of the provided geometry but rather around the origin

   -- -oldstyle (or -o)   write out a data file without style hints (to be compatible with older LAMMPS versions)

   -- -shift (or -s)      translate the entire system (box and coordinates)  by a vector (default: 0.0 0.0 0.0)

   -- -class  (or -c)

        # is the class of forcefield to use (I  or 1 = Class I e.g., CVFF)

                                                             (O  or 0 = OPLS-AA)

                                                             (II or 2 = Class II e.g., CFFx)

        default is -class I


   -- -frc    (or -f) specifies name of the forcefield file (e.g., cff91)

 

     If the file name includes a directory component (or drive letter  on Windows), then the name is used as is. Otherwise, the program looks for the forcefield file in $MSI2LMP_LIBRARY (or %MSI2LMP_LIBRARY% on Windows). If $MSI2LMP_LIBRARY is not set, ../frc_files is used  (for testing). If the file name does not end in .frc, then .frc  is appended to the name.

  For example,  -frc cvff (assumes cvff.frc is in $MSI2LMP_LIBRARY or ../frc_files)


                   -frc cff/cff91 (assumes cff91.frc is in cff)


                   -frc /usr/local/forcefields/cff95

                       (assumes cff95.frc is in /usr/local/forcefields/)


     By default, the program uses $MSI2LMP_LIBRARY/cvff.frc  or

      ../frc_files/cvff.frc depending on whether MSI2LMP_LIBRARY is set.


  -- the LAMMPS data file is written to <ROOTNAME>.data

     protocol and error information is written to the screen.

二、可能出错

Unable to find mass for c_1,etc. 可能原因是在materials studio中选择的力场与命令中力场不匹配,导致输出data文件出错

1.png



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