On May 24, 2011, at 12:18 AM, Qian Wang <qwang.mail.uh.edu> wrote:
> Yes, what I ran is not a periodic boundary case. Actually I have already set nscm = 1000 but it still does not work. The coarse grained model I used is Ca-sidechain model, basically every amino acid is represented by two beads. The force field comes from a statistical potential. The coarse grained model should have a large conformational change than all-atom simulation. So is changing the size of the virtual box a solution to this error?
In my view, the best approach is to set igb=6. This avoids the virtual box altogether.
...dac
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Received on Tue May 31 2011 - 19:00:03 PDT
