On 11/6/13 2:14 PM, Ehsan Sadeghi wrote:
Many thanks Justin. What is an appropriate cut-off value? My box size is d=
0.5 nm; based on the definition of cut-off radius, its value shouble be
smaller than d/2; therefore 0.24 is an appropriate cut-off value. Am I
right?
No. The cutoff value is not a function of box size; it is a fixed property of
the force field. No wonder the simulation is crashing. If your box is only 0.5
nm, then a cutoff of 1.5 nm is triple-counting interactions across PBC!
Refer to the primary literature for the Gromos parameter set you are using for
proper settings. You haven't said which one you're using, and there may be
slight differences between them. If the value you're using isn't taken directly
from a paper, it's not credible.
-Justin
Cheers, Ehsan
----- Original Message ----- From: "Justin Lemkul" <jalem...@vt.edu> To:
"Discussion list for GROMACS users" <gmx-users@gromacs.org> Sent: Wednesday,
November 6, 2013 10:54:42 AM Subject: Re: [gmx-users] stopped simulation
On 11/6/13 12:53 PM, Ehsan Sadeghi wrote:
Hi gmx users,
I have simulated ionomer in water solution using gromos force field. But in
middle of simulation(after 2 ns) the simulation stopped and I received
these messages:
WARNING: Listed nonbonded interaction between particles 174 and 188 at
distance 3f which is larger than the table limit 3f nm.
This is likely either a 1,4 interaction, or a listed interaction inside a
smaller molecule you are decoupling during a free energy calculation. Since
interactions at distances beyond the table cannot be computed, they are
skipped until they are inside the table limit again. You will only see this
message once, even if it occurs for several interactions.
IMPORTANT: This should not happen in a stable simulation, so there is
probably something wrong with your system. Only change the table-extension
distance in the mdp file if you are really sure that is the reason.
Fatal error: 1 particles communicated to PME node 5 are more than 2/3 times
the cut-off out of the domain decomposition cell of their charge group in
dimension y. This usually means that your system is not well equilibrated.
---- I used simulated annealing for equilibrating the system in NVT and NPT
condition. The mdp files are:
---- NVT ------
define = -DPOSRES integrator = md dt = 0.002 ; time step (in
ps) nsteps = 25000 ; Maximum number of steps to perform
; OUTPUT CONTROL OPTIONS nstxout = 500 nstvout = 500 nstenergy =
500 nstlog = 500 energygrps = Non-Water Water
; NEIGHBORSEARCHING PARAMETERS
nstlist = 1 ns_type = grid rlist = 1.5 pbc = xyz
; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype= PME pme_order = 4 fourierspacing= 0.16 rcoulomb = 1.5
vdw-type = Cut-off rvdw = 1.5
; Temperature coupling
tcoupl = v-rescale tc-grps = Non-Water Water tau_t = 0.1
0.1 ref_t = 300 300 ; Dispersion correction DispCorr = EnerPres ;
Pressure coupling is off pcoupl = no
; Annealing
annealing = single single annealing-npoints = 5 5 annealing-time = 0 10
20 30 40 0 10 20 30 40 annealing-temp = 300 320 340 360 380 300 320 340 360
380
; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = yes gen_temp = 300
gen_seed = -1
; OPTIONS FOR BONDS constraints = ; all-bonds continuation= no
constraint_algorithm = lincs lincs_iter = 1 lincs_order= 4
--------- NPT ------------
define = -DPOSRES integrator = md dt = 0.002 nsteps =
25000
; OUTPUT CONTROL OPTIONS nstxout = 500 nstvout = 500 nstfout =
500 nstenergy = 500 nstlog = 500 energygrps = Non-Water Water
; NEIGHBORSEARCHING PARAMETERS
nstlist = 5 ns_type = grid rlist = 1.5 pbc = xyz
; OPTIONS FOR ELECTROSTATICS AND VDW
coulombtype= PME pme_order = 4 fourierspacing= 0.16 rcoulomb = 1.5
vdw-type = Cut-off rvdw = 1.5
; Temperature coupling
tcoupl = v-rescale tc-grps = Non-Water Water tau_t = 0.1
0.1 ref_t = 300 300 ; Dispersion correction DispCorr = EnerPres
pcoupl = Parrinello-Rahman Pcoupltype = Isotropic tau_p = 2.0
compressibility = 4.5e-5 ref_p = 1.0 refcoord_scaling = com
; Annealing
annealing = single single annealing-npoints = 5 5 annealing-time = 0 10
20 30 40 0 10 20 30 40 annealing-temp = 380 360 340 320 300 380 360 340 320
300
; GENERATE VELOCITIES FOR STARTUP RUN gen_vel = no
; OPTIONS FOR BONDS constraints = ; all-bonds continuation= yes
;continuation from NVT constraint_algorithm = lincs lincs_iter = 1
lincs_order= 4 --------------------------
Is the equilibration time is long enough? I appreciate any help/suggestion
regarding my case.
The cutoffs values (1.5) are wrong for using any of the Gromos parameter
sets. Likely the dynamics have become unstable due to violation of the
physical model.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
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