[gmx-users] Justin umbrella sampling tutorial......

[rama david]

Thank you Justin for these correct explanation
Its really clear my lot of queries..


> For the tutorial, NPT is conducted with restraints on all protein heavy
> atoms.  The production runs are conducted by restraining only one chain for
> practical reasons.
>


> These is my question ;
>
If we are doing NPT with restraints on all protein atom and production run
by conducted by restraining only one chain for protein...

means NPT and productin run mdp files should be different , Where these
information in mdp files???
It my request to you please tell me why these mdp files are almost same in
parameter ..

(Where you mentioned in mdp for npt to do restraints on all proteins heavy
atoms and for production md restraining only
one chain ..)



Please accept my apology if I unable to explain you my problem



Thank you in advance ...

With best wishes,
Rama david
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