LmpTool

A suite of processing scripts for Lammps files

Author

• Dr. Aristotelis P. Sgouros (arissgouros@gmail.com)

Organization

The folder includes the following files and directories:

• README -> current file
• LICENSE -> MIT LICENSE
• CountDumpFrame -> Count frames of .lammpstrj and .xyz files
• DatafileMerge -> Merge Lammps data files
• DatafileReplCoeff -> Replace the force-field coefficients
• DatafileSwapType -> Swap atom/bond/angle/dihedral/improper types
• DatafileRmvDuplCoeff -> Remove types with identical coefficients
• DataToDump -> Convert Lammps data to .lammpstrj or .xyz files
• DumpConstAtom -> Convert traj w/ nonconst atoms to vdf friendly format
• DumpDecimator -> Reduce the frame frequency of lammps dump files
• DumpSortCol -> Sort integer columns of dump files
• DumpTypeStrip -> Remove atoms with specific types from dump files
• ProfStat -> Export statistics of Lammps profiles
• ThermoMerge -> Merge multiple thermo files
• ThermoStat -> Export statistics of Lammps thermo outputs
• MsdMol -> Calculate the mean square displacement of molecules
• OplsDeployer -> Deploy OPLS force field
• Dev -> Miscellaneous code under development