[gmx-users] Multiple dihedral types in .rtp file

Chris O'Brien obrien at CLEMSON.EDU
Thu Feb 6 21:20:59 CET 2003

Hello all,

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.

Thank you,

Christoper O'Brien
Dept. of Chemical Engineering
Clemson University
Clemson, SC  U.S.A.

More information about the gromacs.org_gmx-users mailing list