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
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