[gmx-users] GROMACS+CPMD QM/MM
JAJ87 at pitt.edu
Tue Jul 26 22:26:17 CEST 2011
I'm trying to run Gromacs, and use CPMD for QM. I have cpmd compiled and
running, but when I try to start mdrun_d with gromacs, I get the following
QM/MM calculation requested.
nr of QM atoms 2
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
Does this mean that gromacs is attempting to use guassian for QM instead
of cpmd? I compiled gromacs with the options: --disable-float
I am using the cpmd-specific gromacs version 3.3.1 (available at
http://www.tougaloo.edu/research/qmmm/) with cpmd version 3.15.1.
Thanks for any help you can provide!
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