AMBER Archive (2008)

Subject: AMBER: Restraintmask and Restraint_WT : Question

From: dpandit_at_brandeis.edu
Date: Fri Apr 04 2008 - 10:24:32 CDT

Hi:
After going through tutorials on the amber website, I am aware that it
is important not to set Restraint_WT too high. I have set Restraint_WT
of 100 kcal/Mol - A2 for protein during minimization allowing solvent
and ions to move. However, I am not sure what is reasonable
Restraint_WT if I want to keep solvent and ions restrained and let
protein move or is it better to skip this step and do whole system
minimization.

Thanks,
Deepa

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