[gmx-users] Weird configuration when pulling rate is small
m21.tang at qut.edu.au
Fri Feb 12 07:51:17 CET 2016
Thanks for your advice. I think you are right. However, when using -pbc whole, every chain is intact but the three chains separate in some frames; when using -pbc nojump, the collagen molecule is not intact (there is a small part stay in the other box ) either. If I fix one end, and use -pbc whole, the problem is fixed.
Thanks and regards,
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