[gmx-users] Energy constraints and belly dynamics

Mark Abraham 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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