[gmx-users] Re: distance restraint

[pauladelgado]

The distance restraint energy is arrond 13700 KJ/mol, is that ok?, but whta
happend with mi resulting pdb, i can't appreciate the distance restraint s i
made.

With respect to vacuum simulation, i am doing energy minimization and md
with no periodic boundaries, with coulombtype=Cutt-off and the cut-offs turn
off (equal to 0), and the md with no pressure and temperature cuopling, is
that ok? Also i am not going to do NVT and NPT because for what i understand
this is to equilibrate solvent and ions and make sure that this surround the
protein.



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