[gmx-users] mathematical expression to obtain the C6 and C12 LJ terms for the GROMOSXX ff family

Justin A. Lemkul jalemkul at vt.edu
Sun Mar 27 23:35:33 CEST 2011

sa wrote:
> Dear All,
> I would like to compute the C6 and C12 LJ terms for the GROMOS 53A6 ff 
> for a new atom type and incorporate them in my ffnonbonded.itp. Does 
> anybody know the mathematical expressions used to obtain these terms 
> from a sigma (nm) and an epsilon (kj/mol) values manually.

g_sigeps can do this for you.  Otherwise, you can convert between the two common 
forms of the Lennard-Jones equation.


> Thank you for your help.
> SA


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


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