[gmx-users] Re: Simulation of 2D lattice model

Justin Lemkul jalemkul at vt.edu
Thu Jan 17 15:56:46 CET 2013

On 1/17/13 9:51 AM, James Starlight wrote:
> Bogdan,
> It's not clear for me how I could change sigma with fixed epsilon in
> case of using (A/R)^12-(A/R)^6 form of LJ. In that case sigma and
> epsion depends both on A and B so changing A or B we will influence
> both sigma and epsilon.

 From manual section 5.3.2, equation 5.1 (also available on Wikipedia and 
wherever else you might Google):

C6 = 4 * epsilon * sigma^6
C12 = 4 * epsilon * sigma^12

It's therefore very easy to recalculate C6 and C12 simply by altering sigma, not 
that I advocate for doing so in a general sense.  But that's how you'd do it.



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


More information about the gromacs.org_gmx-users mailing list