Re: Using NAMD for Metropolis Monte Carlo conformational searches

From: Ajasja Ljubetič (
Date: Wed Nov 10 2010 - 04:04:31 CST

> dear ajasja,
> this kind of thing could in principle be done,
> but i suspect you would need to change the
> source code.
> Well, I suspect I will have to compile NAMD on windows sooner or later :)

But I just remembered the IMD
<>protocol. Perhaps it could
be misused for this purpose? It is possible to
get the energies back and perhaps using the IMD_FCOORD or IMD_MDCOMM header
it is possible to send new conformations.
Is there an IMD protokol specification somewhere? I have been reading the
example source code found on the "main" IMD site as well as the NAMD source,
but it takes longer to get an overview.

Best regards,

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:45 CST