From: Snigdha Chakraborty (snigdha_chakraborty123_at_yahoo.com)
Date: Wed Jul 20 2005 - 12:19:32 CDT
I have just started the NAMD 2.5 package.I have started for a simple compound called ethane.
I have written the pdb,psf and parameter file for it.
The config file is as written below
I want to calculate the Molar volume,cohesive energy density and other measurable properties for such a compound.This i can only do with a PBC .Suppose i want to put 100 molecules of ethane in the cell please tell me how i should modify the config file.
Presently the ouptut i am getting are the different forms of energies and temperture
# NAMD CONFIGURATION FILE FOR ETHANE
# protocol params
# initial config
# output params
# integrator params
# force field params
# Constant Pressure Control
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