[gmx-users] lennard jones 6-12 value setting
jalemkul at vt.edu
Tue Feb 26 12:58:24 CET 2013
On 2/26/13 4:33 AM, 라지브간디 wrote:
> Dear gmx,
> I want set the particular value of lennard jones 6-12 for NO ligand for my simulation. I believe it has be mentioned in topology file created by force field. My questions is how to set these value in topology which created by CHARMM 27 ff?
The directives in ffnonbonded.itp control these interactions. You can either
modify that file (or better, a local copy in case something goes wrong) or just
add the relevant directives in your topology directly (new atom types in
[atomtypes] or special interactions for existing atom types in
[nonbond_params]). See Chapter 5 of the manual.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users