Dear NAMD users:
I want to do some MM-PBSA calculations, for which I run a dynamic on NAMD using CHARMM22 parameters. Now I want to do the Emm part of the calculation whic involve a molecular mechanic calculation of every force-field potential energy vlaues with out cutoff for non-bond interactions. But the program I wantet to use for that (DeCipher from InsightII) canot do such potential calculation for the CHARMM force field. So I want to know wich other program(s) can be usefull for that (exept AMBER which I dont have). Can NAMD be used? For rxample by runing a one frame dynamic with no cut-off?
CGB_Universidad Catolica de Chile
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: Wed Feb 29 2012 - 15:42:01 CST