NAMD vs. CHARMM. Is complete correspondence possible?

From: Niels Johan Christensen (njc_at_life.ku.dk)
Date: Tue Sep 09 2008 - 14:18:21 CDT

Dear NAMD community.

I have seen a fair deal of questions on NAMD-l pertaining to differences between various output/input files used by the NAMD and CHARMm programs.

However, I have the following pragmatic (and possibly na´ve) question:

Is it possible to carry out a simulation in NAMD using exactly the same parameters (Same force field, equivalent configuration file settings, etc.) as in the CHARMM program - and if that is possible, can one rest assured that the trajectory and energies recorded in NAMD will be comparable to those recorded in CHARMM?

This question probably amounts to asking, if the various interaction terms are (or can be) evaluated in exactly the same way in CHARMM and NAMD.

Best,
Niels

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