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<br />
</div></font> In God We Trust
<br />Hello Dear gmx-users
<br /> I want to simulate oliver oil by Gromacs. I made topology of
triolein with G45a3 force field at NPT ensemble (according to SCHULER
paper ; Journal of Computational Chemistry, Vol. 22, No. 11, 1205–1218
(2001). I generated a box with
216 triolein molecules that had random orientation by
genconf and used it as starting structure.
<br />After minimization and 50 ps MD simulation, system become coagulate
and some clusters were formed, Is it normal for triolein?.What is my
wrong?.Here is my mdp file:
<br />nvt.mdp:
<br />
title
= n.pdb
<br />
warnings
= 10
<br />
cpp
= /lib/cpp
<br />constraints =
none
<br />integrator
= md
<br />
dt
= 0.001
<br />
nsteps
= 50000000
<br />
nstxout
= 500
<br />
nstvout
= 10000
<br />
nstfout
= 0
<br />
nstlog
= 10000
<br />nstenergy
= 1000
<br />nstcalcenergy = 10
<br />
nstlist
= 5
<br />
ns_type
= grid
<br />
rlist
= 0.8
<br />coulombtype =
PME
<br />
vdw-type =
shift
<br />
rcoulomb
= 0.8
<br />
rvdw
= 1.4
<br />fourier_nx
= 0
<br />fourier_ny
= 0
<br />fourier_nz
= 0
<br />pme_order
= 4
<br />ewald_rtol
= 1e-5
<br />optimize_fft = yes
<br />energygrps =
DRG ; check charge groups and energy groups!
<br />
fourierspacing =
0.1
<br />rlistlong = 1.6
<br />
<br />; Berendsen temperature coupling is on in three groups
<br />
Tcoupl
= V-rescale
<br />
tau_t
=
0.1
<br />tc-grps = DRG
<br />
ref_t
=
300
<br />; Pressure coupling is on
<br />
Pcoupl
= no
<br />
tau_p
= 0.1
<br />compressibility = 4.5e-5
<br />
ref_p
= 1.0
<br />; Generate velocites is on at 300 K.
<br />
gen_vel
= yes
<br />
gen_temp
= 300.0
<br />
gen_seed
= 173529
<br />
<br />
<br />Thank you very much for your help.
<br />
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<br />
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<div>Yours truly
<br />Karim Mahnam (PhD, Assistant Professor)
<br />Biology Dept., Faculty of Sciences, Shahrekod University, IRAN.
<br />Tel. 098-0381-4424407 Fax. 098-0381-4424419
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