[gmx-users] question about dihedral angles check
adriana at ms.fci.unibo.it
Fri Feb 17 15:26:02 CET 2006
Hi gmx users,
I've a doubt about the dihedral angles written in the file .top generated
When I try to run g_rama, there was a fatal error because in the topology
file lacked some dihedrals, but I check the topology file and in
the dihedrals part the four atom numbers are written for each
torsions of my protein, followed by 3.
However the chi dihedrals label as HIS_chi... are not
consecutively written as in the protein sequence.
How can I do to verify that the torsions is good...the torsions is the
central part of dynamics...
dipartimento di Chimica Fisica ed Inorganica,
Facolta' di Chimica Industriale
Universita' di Bologna
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