[gmx-developers] Did CMAP ever work?

Per Larsson per.larsson at sbc.su.se
Sat Sep 28 14:04:59 CEST 2013

Hi David

It was definitely working in the 4.5 versions. Since I haven't done any work with 4.6 I cannot comment on the present state without looking at the code in more detail.


Skickat från min iPhone

28 sep 2013 kl. 07:33 skrev David van der Spoel <spoel at xray.bmc.uu.se>:

> 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:
>  snew(plist,F_NRE);
>  init_plist(plist);
> <snip>
>        /* If we are using CMAP, setup the pre-interpolation grid */
>        if(plist->ncmap>0)
>        {
>                init_cmap_grid(&sys->ffparams.cmap_grid, plist->nc, plist->grid_spacing);
>                setup_cmap(plist->grid_spacing, plist->nc, plist->cmap,&sys->ffparams.cmap_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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