[gmx-users] ORCA and dummy atom in the gromacs

[xi zhao]

According to http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code, I want to build qm/mm calculation by using gromacs 4.5.3 + orca 2.8.0. I set up the BASENAME, ORCA_PATH and  BASENAME.ORCAINFO as told in the instruction. 
When BASENAME.ORCAINFO has no coordinates of QMatoms, the mdrun showns "
Back Off! I just backed up md.log to ./#md.log.1#
Getting Loaded...
Reading file pyp_qm.tpr, VERSION 4.5.3 (double precision)
Loaded with Money
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 22
QMlevel: RHF/3-21G
/home/user/orca_x86_64_exe_r2131/home/user/orca_x86_64_exe_r2131...
orca initialised...
Back Off! I just backed up ener.edr to ./#ener.edr.1#
starting mdrun 'PHOTOACTIVE YELLOW PROTEIN in water'
500 steps,      0.5 ps.
Calling '/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out'
No atoms to convert in Cartesian2Internal" 
………
When BASENAME.ORCAINFO has coordinates of QMatoms, such as " 
!RKS BP RI SV(P) SV/J TightSCF Opt
* xyz -1 2
O 29.8300000  35.2700000  32.7900000
H 30.0700000  34.9700000  34.6300000
C 31.5600000  34.7800000  32.3000000
LA 31.7400000  34.8400000  30.8800000
.......
mdrun shows :Back Off! I just backed up md.log to ./#md.log.1#
Getting Loaded...
Reading file pyp_qm.tpr, VERSION 4.5.3 (double precision)
Loaded with Money
QM/MM calculation requested.
there we go!
Layer 0
nr of QM atoms 22
QMlevel: RHF/3-21G
/home/user/orca_x86_64_exe_r2131/home/user/orca_x86_64_exe_r2131...
orca initialised...
Back Off! I just backed up traj.trr to ./#traj.trr.1#
Back Off! I just backed up traj.xtc to ./#traj.xtc.1#
Back Off! I just backed up ener.edr to ./#ener.edr.1#
starting mdrun 'PHOTOACTIVE YELLOW PROTEIN in water'
500 steps,      0.5 ps.
Calling '/home/user/orca_x86_64_exe_r2131/orca pyp_qm.inp >> pyp_qm.out'
   Unless this is specifically allowed this means that the basis set is not 
   available for this element - Aborting the run
-------------------------------------------------------
Program mdrun_p, VERSION 4.5.3
Source code file: qm_orca.c, line: 409
Fatal error:
Call to '/home/user/orca_x86_64_exe_r2131/orca pyp_qm
 
how to write the BASENAME.ORCAINFO?
how to deal with LA in the gromacs for ORCA calculation?
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