[gmx-users] do the non-bong ennergy influence the opt imization?
zzhwise1 at 163.com
Wed Oct 25 04:52:13 CEST 2006
as i use the l-bfgs to optimize my system ,which composed of two monolayers that each contain 36 CH3(CH2)14COOH molecules ,when the distance bettwen the two monolayes is 1.5nm,the minimization go smoothly,but when decrease to 1.2nm,the monilayers turn over(A-B:B-A TO B-A:A-B,A B are the tail groups),but when i increase the molecules from 36 to 108,the monolayers also turn over at 1.5nm.and the mdp is
rlist = 0.9
rcoulomb = 0.9
vdwtype = shift
rvdw-switch = 0.7
rvdw = 0.8
do the non-bond cause the problem?
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