C1 splitting documentation

From: Floris Buelens (floris_buelens_at_yahoo.com)
Date: Fri Oct 05 2007 - 08:10:21 CDT

Hello NAMD users,

I'm having trouble finding information about the splitting functions that link short- and long-range electrostatics. The NAMD documentation outlines the principle here: http://www.ks.uiuc.edu/Research/namd/2.6/ug/node25.html and the longSplitting option is detailed here: http://www.ks.uiuc.edu/Research/namd/2.6/ug/node26.html . However the actual C1 function definition is missing from this page of the documentation and I can't track down the reference ('VMD users guide 0.94'). Can anyone point me in the direction of information about what it's actually doing? Is C1 specific to PME or more widely applicable, for example would it also link into DPMTA?
More generally, I'd also like to understand what's actually happening with short / long range splitting... am I right in understanding that since local interactions are calculated directly, long range forces and energies for each atom somehow need to ignore interactions within the cutoff, or they'd be counted twice? At which level does this happen?
Thanks a lot

Floris Buelens
Department of Crystallography, Birkbeck College, London

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