[gmx-users] Dismantling the methyl group

[Jussi Lehtola]

Hi again,



thanks to Tsjerk and Erik for a quick reply. Would anyone happen to have
a .gro file (& al) for methanol using OPLS or another all-hydrogen force
field? I tried running pdb2gmx on the tutorial .pdb files, but it failed
with the error

Fatal error:
Atom Me1 in residue MET 1 not found in rtp entry with 17 atoms
             while sorting atoms
-- 
Mr. Jussi Lehtola
Research Assistant
Division of Theoretical Physics / Division of High Energy Physics
IT services

Department of Physical Sciences
University of Helsinki