(no subject)

From: Nicolas SAPAY (nsapay_at_ucalgary.ca)
Date: Fri Dec 08 2006 - 16:40:54 CST

Hello,

I'm testing an implementation of the CHARMM force field in Gromacs. For
the moment, all energies seem to be OK. However NAMD gives energy values
with 4 decimals. Is it possible to print these values with 6, 8 or 10
decimals? I want to have a precise idea of the accuracy of this
implementation.

Additionaly, I'm looking for the electrostatic-to-energy conversion factor
use in NAMD. Can someone tell me if it is indeed 332.07160 kcal.A/mol.e?

Thanks!

Nicolas

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