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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