[gmx-users] appropriate time constant and forces for distance restraints

[Arthur Roberts]

Hi, all,

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.

Art Roberts
University of Washington

(References would also be helpful.)