[gmx-developers] Need help to get the last parts of gromacs/gamess-uk interface to work

[Ake Sandgren]

Hi!

I'm trying to get the interface between gromacs/gamess-uk written by
Huub vanDam working and the only remaining part is getting the result
back properly.

At the moment the interface doesn't agree completely with gamess-uk on
what to expect.

I simply need help identifying what to read back to which variables in
gromacs from the various blocks of output gamess-uk generates.

The output from gamess contains these blocks (for the test case i'm
working with at the moment)
block = fragment.sequence records = 0
block = coordinates index =   1 records =  1209 unit = au \
block = gradients records =    34 unit = au \
block = bq_gradients records =  1175 unit = au \
block = update_coordinates index =   2 records =  1209 unit = au \
block = gradients records =    34 unit = au \
block = bq_gradients records =  1175 unit = au \
block = update_coordinates index =   3 records =  1209 unit = au \
block = gradients records =    34 unit = au \
block = bq_gradients records =  1175 unit = au \
block = fragment records = 0
block = coordinates records =    34 unit = au \
block = point_charges records =  1175 unit = au
block = total_energy records = 1

Can someone with more gromacs knowledge help me figuring out exactly
what to read back to where?

The input from gromacs to gamess-uk contained 34 QM atoms and 1175 MM
atoms (marked BQ in gamess input)

I have a hunch but I'm not 100% sure...

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se