GitHub - xiaosy567/psftmplate: construct PSF file using molecules

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 1 Commit
backup		backup
test		test
.residue.cpp.swp		.residue.cpp.swp
INPUT		INPUT
OUT.lammps.dat		OUT.lammps.dat
OUT.list.lammps.dat		OUT.list.lammps.dat
OUT.psf		OUT.psf
README		README
a.out		a.out
angle.cpp		angle.cpp
atom.cpp		atom.cpp
bond.cpp		bond.cpp
c6e6.dat		c6e6.dat
example.cpp		example.cpp
function.h		function.h
makefile		makefile
readme.txt		readme.txt
residue.cpp		residue.cpp
sys.cpp		sys.cpp
system.cpp		system.cpp
wat.dat		wat.dat

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This program is used to generate the 
PSF file, lammps system data file,
atom/bond/angle type list file, of the defined system;

prepared files
1. INPUT, contains the detailed information of the system;
2. the residues' topology file;