[gmx-users] umbrella sampling

Ilya Chorny ichorny at maxwell.compbio.ucsf.edu
Wed Mar 17 20:22:00 CET 2004

How does one restrain a specific reaction coordinate for umbrella
sampling? I have figured out to restrain the positions of two atoms but
I need more restraints to make them sample along a specific coordinate.
Can  one do angle or torsional restraints.  Any help would be greatly



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