[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 */
                 init_cmap_grid(&sys->ffparams.cmap_grid, plist->nc, 
                 setup_cmap(plist->grid_spacing, plist->nc, 

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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