On Mon, Feb 23, 2015, Thomas Evangelidis wrote:
>
> 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.
It's not there. We've had deveoper discussions about trying to track
force field identification in the prmtop file, but it's not done at
present.
You can use a tool like parmed.py to examine individual parameters, compare
them to the corresponding parm.dat files, and piece out the differences in
that way.
....dac
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Received on Mon Feb 23 2015 - 10:30:02 PST
