[gmx-users] do the non-bong ennergy influence the opt imization?

zzhwise1 zzhwise1 at 163.com
Wed Oct 25 04:52:13 CEST 2006

hi all
    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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