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

_________________________________________________________________
Charla con tus amigos en línea mediante MSN Messenger:
http://messenger.latam.msn.com/

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:43:22 CST