[gmx-users] appropriate time constant and forces for distance restraints
aroberts99163 at yahoo.com
Wed Nov 12 01:44:41 CET 2008
Question #1: Appropriate time constant for distance restraints.
I am docking a small molecule to a macromolecule and I was wondering
what would be an appropriate value for a time constant. I was
thinking that a time constant that is equal to the time for a single
rotation would be appropriate.
Question #2: Appropriate force constant for distance restraints
Same situation as Question #1, but with a force constant. I currently
choose force constants kind of arbitrarily.
I would really appreciate your input.
University of Washington
(References would also be helpful.)
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