[gmx-developers] Did CMAP ever work?
David van der Spoel
spoel at xray.bmc.uu.se
Sat Sep 28 13:33:53 CEST 2013
While debugging http://redmine.gromacs.org/issues/1343 I stumbled over
the following code in grompp (from 4.5 and still present):
plist, the force field parameters etc. is initiated as an array:
/* If we are using CMAP, setup the pre-interpolation grid */
In other words, this if statement is checking the first entry in the
plist array, which is F_LJ, and hence I assume the if statement always
evaluates to false.
It could of course be that the if statement is irrelevant.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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