[gmx-users] How I can create a gromacs input file from a gamess output
Marcelo de Freitas Lima
mflima at qmc.ufsc.br
Mon Jul 12 16:13:26 CEST 2004
I 'd like your help to create a input file (.pdb, .gro,etc..) from a
gamess calculation result.
I converted a xyz file from the z-matrix in gamess output to pdb with
but when I run pdb2gmx, the result is:
"Fatal error: Residue 'UNK' not found in residue topology database"
Marcelo Lima using Gromacs 3.2.1 with debian woody-linux and only 1 cpu.
P.S. I started in Gromacs a few weeks ago, I read the Gromacs manual,
but I can't see any answer for me.
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