[gmx-users] RE: Monte Carlo in Gromacs for the Future

Tandia, Adama TandiaA at Corning.com
Wed Aug 18 20:55:47 CEST 2004

Dear ALL:
This is a follow up with Professor David van der Spoel.

On Tue, 2004-08-17 at 18:15, Tandia, Adama wrote:
> Dear All:
> Knowing that Gromacs is already very fast, the fasted MD I have ever 
> used; And knowing the importance of Monte Carlo in materials modeling 
> in general; and considering the power that could be generated from 
> coupling MD and MC in a hybrid simulation, I was wondering if 
> implementation of Monte Carlo with configurational bias is in the near 
> schedule for Gromacs development???
>> On Wed, 2004-08-18 , David van der Spoel wrote:
>> It is not very high priority for the developers, but it wouldn't be very hard either. Erik L. has implemented a version >> of the inner loops that does not compute forces, and hence would be even faster for MC. What is needed is that someone >> writes an integration algorithm. If someone is interested to do it please let us know...

Is it possible to have a copy of what Dr. Erik Lindahl has already written. I'm not sure we will be able to finish anything interesting, but we can look at it. Is what Erik got meant to stand as a MC module by itself or can it already be hybridized with MD?
Can you please be more specific about what you mean by integration algorithm? Do you mean the mc moves?

Thanks in advance.

Adama Tandia
Modeling & Simulation
Corning INC
Corning, NY 14831 USA
Tel:  607 248 1036
Fax: 607 974 3405

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