[gmx-users] converting proper dihedrals into ryckaert-bellemans
carlajamous at gmail.com
Tue Oct 20 16:53:34 CEST 2009
I'm using the amber94 force field in gromacs. I need to add topology of a
new molecule for my MD simulation.
I saw this line "propers treated as RBs in GROMACS to use combine multiple
AMBER torsions per quartet" in my ffamber94bon.itp file.
So it seems that I have to convert my proper dihedrals parameters into RB
parameters, in order to run my simulation.
Does anyone have an idea of how can I do this, to have the right parameters
for my molecule?
Thanks a lot
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