[gmx-users] lennard jones 6-12 value setting

Justin Lemkul 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.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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