[gmx-users] OPLS force field issue

Thomas Schlesier schlesi at uni-mainz.de
Fri Dec 6 21:32:51 CET 2013

if you create the topol.top with 'pdb2gmx', the values for all the 
parameters are not listed in the topology. Only all the atom numbers, 
from these GROMACS can search the atom- and/or bondtypes and then it 
constructs the bonded parameters. If any parameters are missing 'grompp' 
will complain.

Am 06.12.2013 20:26, schrieb 
gromacs.org_gmx-users-request at maillist.sys.kth.se:
> Hi gmx users,
> I try to use OPLS force field for my simulation. I added the following residue to the aminoacids.rtp, but when I generate the topol.top file it does not show the the bond stretching, angle bond, dihedrals. Where should I add these properties? It seems different from gromos where you can add g_a, g_b, and g_d in fbonded.itp.
> Thanks,
> Ehsan

More information about the gromacs.org_gmx-users mailing list