detail commands + output would be really helpful. cheers
Hai
On Sat, Sep 9, 2017 at 10:50 PM, Nada Afiva <nadaafiva.gmail.com> wrote:
> Dear all,
>
> I am performing quasiharmonic calculation for receptor-ligand complex. The
> receptor contains protein, DNA, and MG ions.
>
> My input file was:
>
>
> Input file
>
> &general
>
> Startframe=15000, endframe=20000, interval=500,
>
> Keep_files=2, entropy-1,
>
> /
>
>
>
> However, the calculation always failed with error “CalcError:
> /home/amber16/bin/cpptraj failed with prmtop protein-ligand.prmtop!
>
> The error seems to be due to prmtop file, but I have performed entalphy
> calculation using MMPBSA.py with the same prmtop file, and it run
> successfully.
>
> So I am wondering how to solve that problem.
>
> Thansk so much for any comment suggestion.
>
>
>
> Best!
>
> nadaafiva
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Received on Sat Sep 09 2017 - 20:00:03 PDT
