Good morning. I followed the instructions in the AmberTools12 manual to
install the serial and parallel versions of Amber and AmberTools. All
serial and parallel test passed OK, but when I try to use the
MMPBSA.py.MPI module I find that for the corresponding calculations
sander is called instead of sander.MPI. I compiled openmpi using the
provided script and everything runs ok. Also sander.MPI is present in
$AMBERHOME/bin. Can anyone point me out which may be the problem,
thank you very much in advance for the help,
best regards
Alfredo
--
************************************************************************
Dr. Mario Alfredo Quevedo.-
Departamento de Farmacia.-
Facultad de Ciencias Químicas.-
Universidad Nacional Córdoba.-
5000 Córdoba, Argentina
TE: 54351 4334163 Ext: 106
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Apr 12 2012 - 06:30:06 PDT
