On Mon, 2015-02-23 at 18:27 +0200, Thomas Evangelidis wrote:
> Hi,
>
> what section in the prmtop should I look to find out if the ff12 or ff14
> parameters were used to create it? I can't find an explicit reference to
> the force field in the prmtop file.
This provenance information isn't printed out anywhere in the prmtop
file. You need to deduce which is which. Here's how I would do it:
- Compare frcmod.ff12SB with frcmod.ff14SB to see which torsion
parameters are different between the two force fields
- Use ParmEd to write a frcmod file from the prmtop(s) you want to
identify
- Compare the generated frcmod file with the two ff1XSB frcmod files and
look for torsions defined in the generated frcmod file that are
different between the two iterations of the SB force fields.
That should be enough to determine whether the FF is 12SB or 14SB
(assuming it's one of those two, obviously).
Another option is to generate a new topology file with ff14SB and ff12SB
and either compare the prmtops directly or compute an energy with them
and see which one matches exactly.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Feb 23 2015 - 10:00:05 PST
