How to create all.gro

[qasimpars]

Hi,

I would use ForceBalance to fit the parameters but I don't know how to get all.gro file. First I got qdata.txt and scan.xyz using torsiondrive with the input file of Psi4 input.dat and dihedrals.txt. I would ask you that how can I get the all.gro file in order to use it with ForceBalance? Should I get it from scan.xyz? If yes, how?

Thanks,

[leeping]

Hello Qasim,

The coordinates should not need to be in .gro format unless you are using Gromacs as the MD engine for fitting parameters. You could write all.gro using the Molecule API like this:

from forcebalance.molecule import *
M = Molecule('scan.xyz')
M.write('all.gro')

If you already have a .gro file containing "metadata" for your system e.g. atom names etc, then you can do this:

from forcebalance.molecule import *
M = Molecule('template.gro')
M1 = Molecule('scan.xyz')
M.xyzs = M1.xyzs
M.write('all.gro')

Thanks,

• Lee-Ping