Try not leaving QMmethod andQMbasis entries empty even if these data are
read from orca input (in BASENAME.ORCAINFO). You can check in the input
files (.inp) generated by GROMACS the actual commands used by ORCA.
El 07/11/11 13:54, xi zhao escribió:
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
<http://cn.webmessenger.yahoo.com/index.php?t=1&to=eWlkPXpoYW94aWl0YzIwMDI-&sig=703fa929658518b2720b087c59cd85f2dabf8844>
--
Javier CEREZO BASTIDA
PhD Student
Physical Chemistry
Universidad de Murcia
Murcia (Spain)
Tlf.(+34)868887434
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