[gmx-users] QM/MM with gromacs 4.5.5-gaussian03

azeif azeif at mail.ru
Thu Aug 1 10:05:55 CEST 2013

Hi all.I'm trying to run a test QM/MM calculation of Pd2+ in water using
gromacs-4.5.5+gaussian03 and it results in folowing error messages: 
225409.err <http://gromacs.5086.x6.nabble.com/file/n5010277/225409.err>  
(MDP file is here:  fep.mdp
<http://gromacs.5086.x6.nabble.com/file/n5010277/fep.mdp>  )I have compiled
gaussian as described here:
(however I have made several changes, e.g. there is no label 1042 in punout,
and several functions resides in osutil.f, but finally it compiled
well).Could you please advice me how to fix this problem (or how to find out
where mdrun crashes)?For me it looks like Gaussian works smoothly and
produces good input.log and then everything crashes when Gromacs tries to
access QM results (but I don't understand where).Currently the task was run
on 1 CPU using -nt 1 option. Is it possible to run gromacs+gaussian in
parallel? It is very important for me, and if it is impossible I'm afraid I
have to give up of using gromacs+gaussian...

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