[AMBER] write equilibrium bond lengths, angles and dihedrals from a ligand structure file to a frcmod file

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Fri, 8 Mar 2019 19:08:14 +0100

Greetings,

Is there any program that can read a structure file with an optimized
ligand geometry and write the equilibrium bond lengths, angles, and
dihedrals into a frcmod file? The frcmod file may pre-exist (created by
parmchk2 script).
I am doing high throughput MD simulations of thousands of protein-ligand
complexes and I am not satisfied with the GAFF2 parameters for many of
these ligands.

Thanks in advance.
Thomas

-- 
======================================================================
Dr Thomas Evangelidis
Research Scientist
IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy
of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>
Prague, Czech Republic
  &
CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>
Brno, Czech Republic
email: tevang3.gmail.com
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Fri Mar 08 2019 - 10:30:03 PST