On Sat, Oct 12, 2019, Dawid das wrote:
>Now I know how the amber99SB-*-ildn was constructed but I have technical
>issues with its implementation
>into a frcmod file.
>
>Namely, for N - CT - C - N atom types there must be specification of a
>proper dihedral terms:
>
>N -CT-C -N 1 0.00 0.0 -4.
>N -CT-C -N 1 0.55 180.0 -3.
>N -CT-C -N 1 1.58 180.0 -2.
>N -CT-C -N 1 0.45 180.0 1.
>
>and an improper dihedral term:
>
>N -CT-C -N 1 0.1788 105.4 1.
>
>It seems that when I put both of these either into the same or separate
>frcmod files,
>only
>N -CT-C -N 1 0.00 0.0 -4.
>N -CT-C -N 1 0.55 180.0 -3.
>N -CT-C -N 1 1.58 180.0 -2.
>N -CT-C -N 1 0.45 180.0 1.
>
>and the N -CT-C -N 1 0.1788 105.4 1. part is not
>recognized by tleap.in
>
>How to deal with it?
We would need to see your frcmod file to look for formatting problems.
Also: what behavior is leading you to conclude that the improper is not
recognized by tleap?
....dac
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Received on Mon Oct 14 2019 - 06:00:04 PDT
