[gmx-users] ligand topology building
Yogesh Sharma
yogesh.rma13 at gmail.com
Sat Nov 2 08:55:11 CET 2019
hello users
I am using ATB server for ligand topology development. there is a section
named FORMAt having options GROMACS, GROMAC11, GROMAC96 and LAMPP what
does it mean? and in files section there is choice for Topology Files and
structure files as following
GROMACS G54A7FF All-Atom (ITP file)
GROMACS G54A7FF United-Atom (ITP file)
Structure Files
All-Atom PDB (optimised geometry)
United-Atom PDB (optimised geometry)
United-Atom PDB (original geometry)
All-Atom PDB (original geometry)
what are the best option to proceed with, avoiding artifacts?
Thank you for your time.
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