[gmx-users] Adding manual LJ interaction value in charmm27?

Justin Lemkul jalemkul at vt.edu
Thu Jan 3 12:22:25 CET 2013

On 1/3/13 3:34 AM, 라지브간디 wrote:
> Dear gmx users,
> I would like to know to how to set the particular atom, Lennard Jones potential function (12-6) value of sigma and epsilon in CHARMM27 force field?
> For example, i want to give the manual LJ interaction value for C atom in charmm27? should i give my value in ffnonboneded.itp ??? Plz advice me.

Yes.  That's where nonbonded parameters are specified.



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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