[gmx-users] multiple dihedrals of P-O bonds
benno.portmann+gmx at ruhr-uni-bochum.de
Thu Jan 23 17:32:26 CET 2003
when creating a topology for ATP the dihedrals for -P-OM- or -OS-P-
dihedrals should be made by two cos(..) functions according the
forcefield definition in Gromos96 forcefield as well as in gromacs
parameters in ffgmxbon.itp are
OS P 1 0.000 1.046 3
OS P 1 0.000 3.138 2
These both entrys should be added for each dihedral in the evaluation.
When creating a .tpr file using grompp the first of these two dihedrals
seems to be overwritten, gmxdump only gives the second dihedral. In
Gromacs Version 3.1.2. grompp overwrites the "multiple"-dihedals
noiseless, in Version 3.1.4. it gives warnings. The same happens with
dihedrals containing "CS"-atomtypes.
Any suggestions what to do?
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