[gmx-users] orca and qm/mm

[xi zhao]

Dear all users:
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. 
BASENAME=pyp_qm
here is the BASENAME.ORCAINFO file:
! RKS B3LYP/G SV(P) TightSCF Opt
 
here is the md file:
integrator               = md
tinit                    = 0
dt                       = 0.001
nsteps                   = 500
nstcomm                  = 1
comm_grps                = system
 
emtol                    = 100.0
emstep                   = 0.001
nstcgsteep               = 50
 
nstxout                  = 1
nstvout                  = 1
nstfout                  = 1
nstlog                   = 1
nstenergy                = 1
nstxtcout                = 1
xtc_grps                 = system
energygrps               = QMatoms rest_Protein SOL
 
nstlist                  = 10
ns_type                  = grid
pbc                      = xyz
rlist                    = 1.0
 
coulombtype              = cut-off
rcoulomb                 = 1.4
epsilon_r                = 1
vdwtype                  = Cut-off
rvdw                     = 1.4
 
tcoupl                   = berendsen
tc-grps                  = rest_Protein SOL QMatoms
tau_t                    = 0.1 0.1 0 ; QM atoms are uncoupled
ref_t                    = 300 300 300
Pcoupl                   = Berendsen
pcoupltype               = isotropic
tau_p                    = 1.0
compressibility          = 4.5e-5
ref_p                    = 1.0
 
free_energy              = no
init_lambda              = 0
delta_lambda             = 0
QMMM                     = yes
QMMM-grps                = QMatoms
QMmethod                 =
QMbasis                  =
QMMMscheme               = normal
QMcharge                 = -1
CASelectrons             =
CASorbitals              =
SH                       =
 
gen_vel                  = no
gen_temp                 = 300
gen_seed                 = 173529
 
constraints              = all-bonds
constraint_algorithm     = LINCS
unconstrained_start      = yes
shake_tol                = 0.0001
lincs_order              = 4
lincs_warnangle          = 30
morse                    = no
  According to the instruction “In the ORCAINFO-file the method, basis set and all other ORCA-specific keywords must be given. (This also means that QMmethod and QMbasis from the mdp-file are ignored).”, the QMmethod and QMbasis are blank, 
   But When grompp
grompp_c -f pyp.mdp -c pyp.gro -p pyp.top -n pyp.ndx -o pyp_qm.tpr
……….
Fatal error:
Invalid QMMM input: 1 groups 0 basissets and 0 methods.
 
How to deal with it? Please help me!
thank you!


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