Just put something in QMMMscheme etc.. This will subsequently be
overwritten by whatever you have in your ORCA file.
Micha
On 07/11/11 12:54, xi zhao wrote:
All users:
According to http://wwwuser.gwdg.de/~ggroenh/qmmm.html#code
<http://wwwuser.gwdg.de/%7Eggroenh/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.ORCAINFOfile:
! 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!
4
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