Hi Ray, thanks for the quick response.
I'm actually running AmberTools 14, but with the most up-to-date version
(I ran amber-updates).
Could AmberTools 15 fix this issue? I would prefer not to update yet
since I have many scripts that are optimized for AmberTools 14, but if
it's necessary I'll take your advice.
Thanks!
Bruno
On 15/03/16 19:16, Ray Luo wrote:
> Bruno,
>
> First thing first, have you patched all updates? Let's start from here ...
>
> All the best,
> Ray
> --
> Ray Luo, Ph.D.
> Professor
> Biochemistry, Molecular Biophysics, Chemical Physics,
> Chemical and Biomedical Engineering
> University of California, Irvine, CA 92697-3900
>
>
> On Tue, Mar 15, 2016 at 2:55 PM, Bruno Falcone
> <brunofalcone.qo.fcen.uba.ar> wrote:
>> Hi, I'm currently performing PBSA calculations using AmberTools 15 and
>> MMPBSA.py.
>>
>> I'm getting recurrent error messages with the following line (with
>> varying final numbers):
>>
>> PB Bomb in epsmap(): epsz out of range 130 85 87
>>
>> It appears that the error occurs when running jobs in parallel (that is,
>> many independent single-job pbsa calculations on the same machine),
>> although I couldn't confirm this 100%.
>>
>> I saw that this message was posted before to the forums, but it didn't
>> offer a solution, that's why I'm posting it again.
>> http://archive.ambermd.org/201206/0471.html
>>
>> Please let me know if there's a solution to this problem. I'm happy to
>> share the output files if necessary.
>>
>> Thanks in advance!
>> Bruno
>>
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Received on Wed Mar 16 2016 - 07:30:04 PDT
