[gmx-users] constrain atoms at the moving sites

Xinghua Shi xinghua.shi at gmail.com
Tue Jun 5 16:21:49 CEST 2007

Hi gmx users,

Does anybody know how to constrain some atoms at the positions which
are not fixed during MD simulation? That's mean, the atoms are
constrained with some other molecules, instead of being fixed at the
coordinate sites.
I know the pull code can do such things by using the function
CONSTRAINT. Yet the problem is that in this code we have only one
reference group. If I have many atoms to be constrained at different
reference sites, how can I do?

Xinghua Shi

Brown University

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