Dear GROMACS experts:
I'd like to use a modified Lennard-Jones potential (smoothly truncated at
only the repulsive part) in the following.
V(r)
= 4*epsilon*{ (sigma/r)^(12) - (sigma/r)^6 - (1/4) } for r <=
2^(1/6)*sigma
= 0 for r > 2^(1/6)*sigma
Which routine should I change to realize this LJ potential modification
without any side effects.
I'd like to use this in some coarse-grained simulations.
Sorry if this is a FAQ.
Thank you for advance.
Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN
http://staff.aist.go.jp/makoto-yoneya/
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