[gmx-users] temperature coupling for complex+ligand+water+ions

Alan alanwilter at gmail.com
Mon Aug 18 11:51:44 CEST 2008

I took a look at wikis and keep following this list but I still have doubts
that I would appreciate any advice for.

What would be the recommended approach for temperature coupling for a system
composed of protein + ligand + water + ions?
Which termostat: Berendsen or Nose-Hoover?
NPT by the way? Which algorithm: Berendsen or Parrinello-Rahman?

I am interested in protein/ligand interactions.

Many thanks in advance.
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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