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?
Best wishes,
DG
pt., 11 paź 2019 o 17:26 Carlos Simmerling <carlos.simmerling.gmail.com>
napisał(a):
> I think it's safest to check with the authors of that model to make sure of
> what they actually used.
>
> On Fri, Oct 11, 2019 at 11:24 AM Dawid das <addiw7.googlemail.com> wrote:
>
> > Dear Amber Users,
> >
> > I want to use amber99SB-*-ILDN force field. Is the only difference
> compared
> > to amber99SB-ILDN in
> >
> > N -CT-C -N 1 0.1788 105.400 2.000
> >
> > dihedral term?
> >
> > So should I delete both of these lines:
> > N -CT-C -N 1 1.700 180.000 -1.
> > N -CT-C -N 1 2.000 180.000 2.
> >
> > and substitute them with
> >
> > N -CT-C -N 1 0.1788 105.400 2.000
> >
> > ?
> > Best wishes,
> > Dawid Grabarek
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Oct 12 2019 - 10:00:02 PDT
