Re: AW: Consistent temperature increase in CUDA runs

From: Nicholas M Glykos (glykos_at_mbg.duth.gr)
Date: Tue Feb 28 2012 - 08:40:29 CST

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I haven't followed the discussion closely, so correct me if I'm wrong (or
off topic). If you use PME-based methods for electrostatics you shouldn't
expect to conserve energy and momentum simultaneously. Maybe the
'zeroMomentum' NAMD flag is relevant to what is being discussed ?

Again apologies if I'm off topic,
Nicholas

-- 
            Nicholas M. Glykos, Department of Molecular Biology
     and Genetics, Democritus University of Thrace, University Campus,
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    Ext.77620, Tel (lab) +302551030615, http://utopia.duth.gr/~glykos/

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