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 - 07:30:04 PDT
