To make LAMMPS data file using pdb file in VMD,
1. load pdb file (or any molecule configuration file) in VMD
2. in VMD command line, type
topo writelammpsdata filename type
# type : full, atomic, etc..
3. a data file with filename is created in VMD folder
The "topotools" is a plugin for VMD. https://sites.google.com/site/akohlmey/software/topotools
To make LAMMPS data file with force field parameters, "msi2lmp", a LAMMPS tool (/tools/msi2lmp/) can be used.
1. build msi2lmp
make in /tools/msi2lmp/src/
2. msi2lmp.exe, force field file (e.g., cvff.frc), car and mdf files should be in same directory.
msi2lmp.exe rootname -class I -frc force_field_name
# rootname.cat
# rootname.mdf
# -class I (e.g, cvff), -class II (e.g., CFFx)
# -frc cvff (cvff.frc)
3. rootname.lammps05 will be generated.
But what if i want to modify these frc files? what do i do? Especially what do i do with the atom eqivalents?
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