Berk Hess wrote:
So I will implement this for Gromacs 4.0.
The only, technical, detail is if one would want to determine
beta with rcoulomb or with rcoulomb_switch,
as the real space part will start deviating from rcoulomb_switch.
But I would prefer rcoulomb for consistency reasons.
I have committed the new PME-Switch electrostatics option.
Berk.
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In both 3.3 and 4.0?
--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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