[gmx-developers] New mdp parameter

[Florian Dommert]

Hello,

 when talking about the next release I have a small request. So far the splitting parameter of the Ewald routines can just be supplied indirectly via the parameter ewald_rtol. However as I have almost finished the implementation of an error estimate for the SPME it would be very useful to be able to input the splitting parameter beta directly. So far I always achieved this by patching ewald_util.c, that calc_ewaldcoeff returns just the positive value of dtol, if the input of dtol is negative.
So what do you think bout adding a new parameter to the mdp file like, ewald_beta or ewald_split, that is just used if larger than zero ?

Cheers,
Flo
--
Florian Dommert
Dipl.-Phys.

Institute for Computational Physics

University Stuttgart

Pfaffenwaldring 27
70569 Stuttgart

Phone: +49(0)711/685-6-3613
Fax:   +49-(0)711/685-6-3658 

EMail: dommert at icp.uni-stuttgart.de
Home: http://www.icp.uni-stuttgart.de/~icp/Florian_Dommert

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