From: Mark M Huntress (markmh_at_bgsu.edu)
Date: Fri Apr 30 2010 - 11:29:55 CDT
from reading the email list it sounds like using langevinhydrogen on with rigidbonds all might not be a good idea. But is it OK to use langevinhydrogen on with rigindbonds WATER?
because I am equilibrating only the hydrogens of my protein and the TIP3P water solvent (only hydrogens and waters are moving), and because I am using Langevin to do a NPT run, I imagine I have to couple hydrogens to the langevin bath?
I have been getting errors because of hydrogens starting to move too fast after 2000 or 6000 steps, so I am guessing I should maybe turn off fixedatomsforces? I think I have tried everything else on the troubleshooting website.
please tell me if I am being stupid.
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