[gmx-developers] grand-canonical MC using gromacs

JR Schmidt schmidt at chem.wisc.edu
Wed Dec 8 16:10:47 CET 2010

> I'm planning to further increase efficiency by exploiting the test 
> particle insertion option of mdrun for MC insertion moves and 
> computing the energy of a randomly selected molecule for possible 
> removal during a consecutive MC removal move. The latter trick will 
> save single point energy calculations for MC removal moves that I 
> perform at the moment.
As a side note, I might suggest that you NOT do what you suggest above.  
Although it would be more efficient, it would rule out the possibility 
of properly doing a particle insertion when you are using Ewald (or a 
polarizable potential, such as Drude oscillators!).  This is because the 
gromacs insertion code explicitly assumes a pair-wise additive 
potential.  While one might argue that the polarizable potential is of 
minor interest, the Ewald issue is quite a bit more serious.

J.R. Schmidt
Assistant Professor of Chemistry
Room 8305D
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI 53706

Phone: (608) 262-2996
Fax: (608) 262-9918
E-mail: schmidt at chem.wisc.edu

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