Sorry for the oversight! The cv_ni value written by charms-gui was wrong.
It should be 16 (equal to the total number of integers in cv_i).
Best,
Mish
On Wed, May 10, 2023 at 1:27 PM mish <smncbr.gmail.com> wrote:
> Dear all,
>
> I am trying to run some NFE calculations using pmemd.cuda in Amber22 but
> keep getting this error:
> " ** NFE-Error ** : CV #1 (COM_DISTANCE) : too few integers"
>
> My collective variable looks like the below:
> cv_file
> &colvar
> cv_type = 'COM_DISTANCE'
> cv_ni = 2, cv_i = 224, 399, 1112, 1176, 0, 1326, 1328, 1329, 1333,
> 1335, 1336, 1338, 1340, 1342, 1344, 1346, 1348
> cv_min = 2.0
> cv_max = 22.0
> resolution = 0.10
>
> /
> Atom numbers "224, 399, 1112, 1176" are CA of four amino acid residues
> from the binding site, and atom numbers "1326, 1328, 1329, 1333, 1335,
> 1336, 1338, and 1340" belong to ligand-heavy atoms and I want to sample
> distance between 2 to 22A.
>
> I couldn't find any information in the Amber22 manual regarding a minimum
> limit for the number of atoms that must be selected. Is there such a limit,
> or the above error for something different?"
>
> Best,
> Mish
>
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Received on Wed May 10 2023 - 12:00:02 PDT
