[gmx-developers] Grand canonical monte carlo simulations using Grompy

[Anton Feenstra]

On 25/01/14 00:07, Marcello wrote:
> Dear all
>
> I want to know how useful is the Grompy code for performing monte carlo
> simulations. Could you please tell me if this interface works well with high
> number of particles.  In fact, I want to simulate the adsorption of methane
> by a MWCNT and plot the adsorption isotherm. I am familiar with gromacs but
> when coming to Grompy I don't know where to start the simulation from. I
> will be really happy if you can help and guide me with this.
>
> Thanks in advance
>
> https://github.com/GromPy/GromPy <https://github.com/GromPy/GromPy>

Dear Marcello,

We haven't looked at the efficiency in terms of numbers of particles, 
but have used grompy in a hybrid MD-MC implementation for grand 
canonical sampling:

The application is published here:
http://onlinelibrary.wiley.com/doi/10.1002/jcc.22947/abstract

IIRC, the code of this part is also available (perhaps even part of 
GrompY, that I don't remember), and could be a good place for you to 
start your work.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | IBIVU/Bioinformatics - Vrije Universiteit Amsterdam   |
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