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.
-Justin
Thank you for your help.
SA
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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