[gmx-developers] grand-canonical MC using gromacs

René Pool r.pool at vu.nl
Wed Dec 8 16:45:27 CET 2010

JR Schmidt wrote:
>> 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.
Okay, thanks for the advise!
I could make the use of tpi optional for simulations that don't use 
ewald or polarizable potentials...


René Pool
Vrije Universiteit Amsterdam
De Boelelaan 1081a
1081HV AMSTERDAM, the Netherlands
Room P120
E: r.pool at few.vu.nl
T: +31 20 59 83714
F: +31 20 59 87653

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