Re: Using NAMD for Metropolis Monte Carlo conformational searches

From: Ajasja Ljubetič (
Date: Wed Nov 10 2010 - 04:22:53 CST

Oh well, back to the drawing board (from GlobalMasterIMD.C):
  // Assume for now that the only thing we get from VMD is a set of forces.
  // Later we'll want to look for and implement more sophisticated control
  // parameters. ie have a specified protocol

  // Check/get new forces from VMD

  // Right now I don't check to see if any new forces were obtained.
  // An optimization would be cache the results message. However, there
  // would still be copying since it looks like the messages get deleted
  // by the receiver.

On Wed, Nov 10, 2010 at 11:04, Ajasja Ljubetič <>wrote:

> 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,
> Ajasja

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