AMBER Archive (2004)

Subject: AMBER: time-averaged restraints

From: John (john.dalmaris_at_imperial.ac.uk)
Date: Mon Nov 08 2004 - 14:21:51 CST

Hello,

 

I am using NMR restraints which work fine when using instantaneous values.
When I use the time-averaged flag for distance and torsion angle (DISAVI and
TORAVI) it keeps blowing up (vlimit exceeded) after about 60ps. I have used
various decay time values ranging from 1-5. Has anyone tried to use
time-averaged restraints? Any feedback regarding the protocol used and any
comments on the decay time used would be very helpful.

 

Kind regards,

 

John

 

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