FEP in vacuum

From: Raul Araya Secchi (arayasecchi_at_hotmail.com)
Date: Fri Mar 10 2006 - 08:48:52 CST

Hi all NAMD users....

Im performing some alchemical FEP calculations in vacumm, but I have som
cuetsions:
What kind of temperature control or coupling should I use?
Langevin, and increased damping coefficient?
Temperature coupling?
temperature rescalling?
The problem is that the temperature seems to fluctuate too much when running
the fep, should I force it to equilibrium?

Thanks
Raul Araya
CGB. U.Catolica
Chile

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