[gmx-users] Multiple dihedral types in .rtp file
obrien at CLEMSON.EDU
Thu Feb 6 21:20:59 CET 2003
I am trying to model a polymer using GROMACS. Because it uses a
non-standard residue, I am adding one (actually 5) to the ffgmx.rtp
file. I would like to use both a Ryckaert-Bellemans and a periodic
function to best describe the dihedral rotation barriers. What format do I
need to use to get this to work? Can I just use two [ bondedtypes ] lines
at the beginning of the file that will only differ in the dihedrals
column? Can I define bondedtypes specifically for each residue? However
it is done, I want to make sure it won't interfere with the built-in
residues in the file because others will be using GROMACS here as well.
Dept. of Chemical Engineering
Clemson, SC U.S.A.
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