[gmx-users] g_rama and NH2 problem
Weihua Guo
whguo at midway.uchicago.edu
Fri Sep 17 18:17:40 CEST 2004
Hi,
I have met some problem when using g_rama for my system. My system has two
peptides, both capped with ACE and NH2 groups and the force field is
OPLS. I have followed previous threads to solve the problem due to ACE,
but still have problem with NH2 group. It gave me an error message saying
Fatal error: Dihedral around 128,131 not found in topology
Atom 128 and 131 are O atom from last residue and one of the NH2 hydrogen
atom respectively (of the first peptide).
Here is part of the .gro file:
8GLU C 127 2.773 2.900 1.352
8GLU O 128 2.801 2.819 1.266
9NH2 N 129 2.817 3.026 1.333
9NH2 H1 130 2.785 3.084 1.408
9NH2 H2 131 2.870 3.031 1.249
How can I get around this error?
Thanks.
Weihua
Weihua Guo
Department of Chemistry
The University of Chicago
5735 S Ellis Ave
Chicago, IL 60637
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