Hi Amber users,
I wonder if there is a standard (or even any) way to merge two prmtop files
into one. I'd be interested to run a simulation using Amber's 19SB force
field in combination with OpenFF Sage parameters for ligands (and I'd be
curious about any thoughts if that is a good idea or not as well). The
reason to do this is that I could not find a way to write OpenFF parameters
into a pre-prmtop Amber format (the lack of atom typing seems to prevent
using e.g. .off library files) and could not find an OpenFF version of
ff19SB so far (I didnt look very hard, but think the CMAPS terms would make
this difficult).
I found an old post from Jason stating that this may be possible but not in
a tried and tested way (
http://archive.ambermd.org/201902/0176.html). Since
a prmtop is mostly an ordered list of pointers and values I think it should
not be too hard to merge two of these, but if it were easy, someone would
have found a convenient solution by now, right?
Kind Regards,
Thomas
--
*Dr. Thomas Steinbrecher*
Principal Scientist CADD
Roche Pharma Research and Early Development
Roche Innovation Center Basel
F. Hoffmann-La Roche Ltd
Bldg. 092/3.92
Grenzacherstrasse 124
4070 Basel
Switzerland
Phone +41 61 682 1319
mailto: thomas.steinbrecher.roche.com
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Received on Tue May 02 2023 - 00:00:02 PDT
