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
--
========================================
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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