Lennard-Jones potential in coarse grained MD

From: Yongcheng Zhou (yzhou_at_math.colostate.edu)
Date: Sat Jan 30 2016 - 00:36:20 CST

Hi there,

I am running residue-based coarse grained MD using NAMD, but was a bit
confused by the formula of the Lennard-Jones potential used in this type
of coarse grained simulation. The two major papers on the MARTINI force
field both said that the Lennard-Jones potential is given by the standard
12-6 form, V = 4 * ep * ( (sig/r)^12 - (sig/r)^6 ). This form is different
from the that in the full atomic NAMD parameter file in the
par_all27_prot_lipid.inp, where v = eps ( (sig/r)^12 - 2 (sig/r)^6 ), with
a coefficient 2 in front of the 6-term. The coarse grained parameter file
in NAMD does not give a formula for LJ potential, although I guess it
follows the same as in the all atomic parameter file.

I would appreciate if anyone can help clarify the coarse grained LJ
potential formula along with the parameter file.



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