Dear gromacs users
i was trying to perform micro-iterative QMMM optimization using
gromacs/orca interface... in mdp file, i set bOpt = yes, then i got a
warning like this:
"Warning: 1-4 interaction between 3 and 6 at distance 3.565 which is
larger than the 1-4 table size 2.000 nm, These are ignored for the rest
of the simulation, This usually means your system is exploding, if not,
you should increase table-extension in your mdp file, or with user
tables increase the table size"
note: my sistem has been successfully minimized and also NVT restrained
simulation...
anyone can help ? thank you so much..
cheers
***************************************
title = my_mdp_file
cpp = /lib/cpp
include =
define =
integrator = steep
tinit = 0
dt = 0.01
nsteps = 100
nstcomm = 1
comm_grps = system
emtol = 100.0
emstep = 0.001
nstxout = 1
nstvout = 1
nstfout = 1
nstlog = 1
nstenergy = 1
nstxtcout = 1
xtc-precision = 1000
xtc_grps = system
energy_grps = QMatoms MMatoms
nstlist = 1
ns_type = grid
pbc = xyz
rlist = 1.0
coulombtype = PME
rcoulomb-switch = 0
rcoulomb = 1.0
epsilon_r = 1.0
fourierspacing = 0.12
ewald_rtol = 1e-5
vdwtype = Cut-off
rvdw = 1.0
DispCorr = No
QMMM = yes
QMMM-grps = QMatoms
QMmethod = RHF
QMbasis = STO-3G
QMMMscheme = normal
QMcharge = 1
QMmult = 1
bOPT = yes
bTS = no
constraints = none
<ORCAINFO file>
! AM1 PModel
%scf
SCFMode Direct
MaxIter 1500
UseCheapInts true
end
qmmm.inp file produced by gromacs
#input-file generated by gromacs
!QMMMOpt TightSCF
! AM1 PModel
%scf
SCFMode Direct
MaxIter 1500
UseCheapInts true
end
%geom
Constraints
{C 0 C}
{C 8 C}
end
end
*xyz 1 1
6 109.5018196 61.3748932 61.6309643
1 2.3429996 2.3269998 2.5830004
1 2.2759999 2.4849999 2.5680000
6 2.4526897 2.4437210 2.4452071
1 2.5284982 2.3686990 2.4200514
8 2.5167450 2.5439975 2.5247785
1 2.4429335 2.4939966 2.3479901
1 2.4590001 2.5799999 2.5840002
1 12.1445608 12.8626895 13.1234348
8 2.7731431 2.5095880 2.3919705
1 2.8239998 2.5810000 2.4270001
1 2.6960000 2.5050002 2.4649999
1 2.7079999 2.5490001 2.3260000
*
--
Andrian Saputra
Department of Pharmaceutical Science
Sumatera Institute of Technology, Indonesia
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