[gmx-users] Re: gmx-users Digest, Vol 77, Issue 142

Gerrit Groenhof ggroenh at gwdg.de
Wed Sep 22 15:40:52 CEST 2010

Why do you try to do MP2. Mopac will only allow semi-empirical methods. Though that does not seem to be the source of the error.


further when i run Mdrun after energy minimisatins by following command
./mdrun_d -s spep_em.tpr -o spep_em.trr -c spep_b4pr.gro -g em.log
I got errror as follows i am using Mopac/gromacs intrface
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 14
QMlevel: MP2/STO-3G

number of CPUs for gaussian = 1
memory for gaussian = 50000000
accuracy in l510 = 8
NOT using cp-mcscf in l1003
Level of SA at start = 0
Segmentation fault (core dumped)

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