[gmx-developers] grand-canonical MC using gromacs
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...
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