[gmx-users] rigid body again
lzheng at me.rochester.edu
Thu Jun 9 16:19:04 CEST 2005
I have checked the archive and it seems gmx is not directly supporting
rigid molecule simulation. I'm wondering if the following will work.
Say, for a molecule of N atoms, we choose 3N-6 independent internal
coordinates (e.g., from a Z-matrix) and constrain all these bonds (by
[constraints]), angles (by all-angles), and dihedrals (by adding
improper dihedrals with large force constants). Will this achieve a rigid
molecule? Did anyone have any experience in this?
Thanks a lot for your help!
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