[gmx-users] About MD/MC and source code...

Cesar Araujo cesar.araujo at oulu.fi
Tue Nov 22 11:31:21 CET 2005


I was searching the list for MC and I found this message from last year. I would
like to know if there was some advance on this topic. I think that the
combination of MC/MD in Gromacs would be perfect to extend the application
range for Gromacs. 

In addition, is there some documentation for source code??? I would like to
start to play with the code but I would need some reference material for data
structures, main variables, functions, source code organization, etc. Any
suggestion on how to begin with it would be appreciated.

Thanks in advance,

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???
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...


Cesar Araujo, Lic. of Chemistry
Department of Molecular Endocrynology
Oulu University Hospital

phone: +358 8 3155632
e-mail: cesar.araujo at oulu.fi

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