jalemkul at vt.edu
Thu Aug 23 14:05:40 CEST 2018
On 8/23/18 4:09 AM, Momin Ahmad wrote:
> i have two different residues and i want a bond defines between them.
> I know i have to use the specbond.dat file but how do i implement the
> additional potentials like stretching/angles/dihedrals? Is it enough
> to just describe them in ffbonded.itp? Example: i have CH3 and NH as
> different residues and want a bond between C and N. For the topology i
> want also to define the parameters for the N-H bond, H-C-N/C-N-H angles.
Yes, all bonded parameters go in ffbonded.itp.
Justin A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
More information about the gromacs.org_gmx-users