The msg below helps you decide whether the explicit IMPROPER section in
the old prepin file matches the impropers found by matching atom types.
It was used when developing the new method (now old).
Bill
David A Case <case.biomaps.rutgers.edu> wrote:
> On Wed, Mar 19, 2014, Vijay Manickam Achari wrote:
> >
> > At the point it finishes I get some messages related to improper torsion
> > angles. The message is as below:
> >
> > old PREP-specified impropers:
> > <TR0 1>: CA OXT C O
> > <TR0 1>: CB CD2 CG CD1
> > <TR0 1>: CG HD1 CD1 NE1
> > <TR0 1>: CE2 CD1 NE1 HE1
> > <TR0 1>: CD2 CZ2 CE2 NE1
> > <TR0 1>: CE2 CE3 CD2 CG
> > <TR0 1>: CD2 CZ3 CE3 HE3
> > <TR0 1>: CE3 CH2 CZ3 HZ3
> > <TR0 1>: CZ3 CZ2 CH2 HH2
> > <TR0 1>: CE2 CH2 CZ2 HZ2
> > total 10 improper torsions applied
> > 10 improper torsions in old prep form
>
> These are not errors, just information that you don't reall need to have.
>
> ...dac
>
>
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Received on Wed Mar 19 2014 - 19:30:09 PDT
