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 - 11:30:02 PDT
