[gmx-developers] Did CMAP ever work?

[Mark Abraham]

I'm not sure if/why this works, but certainly 4.6 code produces CMAP
energy terms.

Mark

On Sat, Sep 28, 2013 at 2:04 PM, Per Larsson <per.larsson at sbc.su.se> wrote:
> 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.
>
> Cheers
> /Per
>
> 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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