[gmx-users] Energy constraints and belly dynamics
Mark.Abraham at anu.edu.au
Fri Apr 7 07:18:39 CEST 2006
Shankar Prasad Kanaujia wrote:
> Dear gromacs users,
> I have two queries.
> 1. What are the energy values (in kcal/mol) for the constraints applied
> during protein simulations?
Have a look in the manual.
> 2. Is there any way to do belly dynamics in gromacs i.e. can we
> restrain few residues around the ligand and constrain rest of the part ?
I think so. Have a look in the manual. Be aware that the gromacs
terminology is "restraint" for something applied via an added potential,
and "constraint" for something enforced exactly.
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