Hi
I checked the sander complex file and mmpbsa complains about the atom
mismatch, I do not really understand why there is an atom mismatch? How
to check where this mismatch is and correct it? I am quite sure that the
topology and crd files are correct? Could the magnesium ion cause the
error?
INFO: Old style inpcrd file read
FATAL: NATOM mismatch in coord and topology files
Thank you in advance for any suggestions
best
Urszula
> On Thu, Jun 07, 2018, Urszula Uciechowska wrote:
>>
>> CalcError: /users/work/czarek/amber16/bin/sander failed with prmtop
>> complex.top!
>> Error occured on rank 0.
>> Exiting. All files have been retained.
>
> You need to look at the sander output file(s) to get a better idea of
> what the problem is. It will be in the run that used the complex
> trajectory.
>
> ...good luck....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
>
--------------------------------------------
Urszula Uciechowska PhD
University of Gdansk and Medical Univesity of Gdansk
Department of Molecular and Cellular Biology
ul. Abrahama 58
80-307 Gdańsk
Poland
-----------------------------------------
Ta wiadomość została wysłana z serwera Uniwersytetu Gdańskiego
http://www.ug.edu.pl/
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 13 2018 - 06:30:03 PDT
