[gmx-users] Position restrained energy minimization

Ashraya Ravikumar ashrayar at gmail.com
Thu Feb 7 06:39:46 CET 2019


I am trying to do position restrained energy minimization of a solvated
peptide, where the peptide is restrained but the solvent is free to move.
But I do see the positions of the atoms of the peptide change. I increased
the force value in position restraint file to 10000 from 1000, but it
doesn't help. It is important for my analysis that the internal bond
parameters (bond lengths, angles, and torsion angle) of the peptide do not
change from its initial values. Is there any solution for this?

Thanks in advance.


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