Hi
Did define the bondi radii set?
Best Regards
ElMa
On Mon, 11 May 2020 at 15:45, MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
wrote:
> Hi everyone,
>
> I want to calculate GB and PB energies, but this error appears:
> CalcError: /opt/amber12/bin/sander failed with prmtop
> smp-198ptn-dry.prmtop!
>
> This is mmpbsa.in:
>
> Input file for running PB and GB
> &general
> endframe=500, keep_files=2,
> use_sander=1, netcdf = 1
> /
> &gb
> igb=2, saltcon=0.100,
> /
> &pb
> istrng=0.100,
> /
>
> any idea?
>
>
> Thanks in advance!
>
>
> Myriam
>
>
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Received on Mon May 11 2020 - 04:00:02 PDT
