AW: FEP - Dynamic charges

From: Norman Geist (
Date: Wed May 16 2012 - 00:48:20 CDT

Hi John,

the question is, if namd is designed to change parameters like charges while
already running the simulation. I cannot answer that, but what could
possibly help you, is the tcl interface. You could check if you can change
such parameters there.

Mit freundlichen Grüßen

Norman Geist.

> -----Ursprüngliche Nachricht-----
> Von: [] Im
> Auftrag von John Baker
> Gesendet: Dienstag, 15. Mai 2012 19:39
> An:
> Betreff: namd-l: FEP - Dynamic charges
> Hi NAMD Users/Developers,
> I have been using CHARMM to investigate single-site dual-topology FEP
> simulations of mutating methane --> monofluoromethane.
> The charge on the central carbon changes as lambda progresses, due to
> the fluorine being expressed.
> Is it possible to have dynamic charges on certain atoms?
> CHARMM has the 'COLO' feature which does this, but I would much prefer
> to use NAMD (much faster computation).
> If anyone knows how to do this or knows which part of the source code I
> need to change/add to, I would be very grateful.
> Many Thanks,
> John Baker
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