[gmx-users] soft-core potential in combination with PME (sorry, again)
mgoette at mpi-bpc.mpg.de
Tue Apr 24 11:21:56 CEST 2007
David Mobley wrote:
> If I remember correctly, basically what the Anwar paper tries to
> achieve is separately smoothing the two. You could probably accomplish
> the same thing by allowing separate sc-alpha and sc-power for Coulomb
> and LJ interactions so they can be tuned separately.
I would suggest to implement exactly that in the version 4.
As David mentioned, there CAN occur problems with the differing
parameters. In contrast to David, I experienced no general benefit in
using different parameters for coulomb and vdw, what may be somehow my
fault, or, more likely (maybe also less ;) ), depend on the system one
If you would change the code somehow, that the parameters can be
modified independendly, I would also suggest to implement a sort of
sigmoidal behaviour for the lambda change.
We did that for the 3.3.1 code, so I could, at least, provide you with
the basic code for that.
Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
Tel. : ++49 551 201 2310
Fax : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW : http://www.mpibpc.gwdg.de/groups/grubmueller/
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