AMBER: Using position restraints during constant pressure equilibration

From: priya priya <>
Date: Tue, 12 Jun 2007 14:17:44 +0100 (BST)

Dear all,

It has been mentioned in the tutorials that while running the constant pressure heating after running 20ps constant volume MD we should switch off the restraints, can anybody explain me this why, and if we run constant pressure with restraints on solvent will the system explode at higher temperature.


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Received on Wed Jun 13 2007 - 06:07:31 PDT
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