On Tue, May 14, 2013, yanyuna wrote:
> When I run the MD in the amber tutorial A15 "Tutorial: A
> room-temperature ionic liquid", I have add "iwrap =1" ,but the restart
> file was still wrong because of the Explosion of the molecules . How
> can I solve this problem?
We would need lots more information: what do mean by "explosion"? At what
stage did it occur? Have you run very sort simulations (say with 100 steps),
setting ntpr=1?
...dac
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Received on Mon May 13 2013 - 19:30:02 PDT
