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

[Justin Lemkul]

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

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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