Dear Jason,
Great !!!, it worked.
Thank you Very Much.
Hector.
On Fri, 11 Nov 2011, Jason Swails wrote:
> Edit sander's mdread.f file ($AMBERHOME/src/sander/mdread.f) and look for
> the phrase "bad atom type". It should occur twice -- once (commented out)
> for the gbsa=1 code path and the second time (not commented out) for the
> gbsa=2 code path. You'll need to provide a default radius here (like
> what's done for gbsa=1) or at least provide one for Br to avoid seeing this
> error message.
>
> HTH,
> Jason
>
> On Fri, Nov 11, 2011 at 4:17 PM, Hector A. Baldoni <hbaldoni.unsl.edu.ar>wrote:
>
>> Dear Amber users,
>>
>> progress.log: bad atom type: Br
>>
>> Is the error message I got trying to make GB and PB energy decomposition
>> using MMPBSA.py.MPI with AT1.5. Can someone tell me how to fix it ?
>>
>> Best Regards,
>> Hector.
>>
>> ---------------------------------
>> Dr. Hector A. Baldoni
>> Area de Quimica General e Inorganica
>> Universidad Nacional de San Luis
>> Chacabuco 917 (D5700BWS)
>> San Luis - Argentina
>> hbaldoni at unsl dot edu dot ar
>> Tel.:+54-(0)2652-423789 ext. 157
>> ----------------------------------
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
>
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------
Dr. Hector A. Baldoni
Area de Quimica General e Inorganica
Universidad Nacional de San Luis
Chacabuco 917
5700 San Luis - Argentina
hbaldoni.unsl.edu.ar
---------------------------------------
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Received on Sun Nov 13 2011 - 08:30:03 PST
