Hi Elvis,
I don't define the bondi radii...I think that never I had defined
before when I had launched this calculation, and this error didn't
appeared...
What do bondi raddi indicate?
Thanks in advance,
Myriam
Elvis Martis <elvis_bcp.elvismartis.in> escribió:
> 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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>>
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Received on Mon May 11 2020 - 05:00:02 PDT
