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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Triolein only? What is the density of your box? By coagulated, do you mean there is vacuum in the box?<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Appears that all that has happened is you have placed insufficient number of molecules in the box to fill it entirely. You can either start by putting more
molecules in the box or run the simulation with pressure coupling actually on, you have done NVT, not NPT as you have indicated.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Catch ya,<br>
<br>
Dr. Dallas Warren<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Drug Discovery Biology<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F497D">Monash Institute of Pharmaceutical Sciences</span><span style="font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F497D">, Monash University<br>
381 Royal Parade, Parkville VIC 3010<br>
dallas.warren@monash.edu<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Calibri","sans-serif";color:#1F497D">+61 3 9903 9304<br>
---------------------------------<br>
When the only tool you own is a hammer, every problem begins to resemble a nail.</span><span style="font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D">
<o:p></o:p></span></p>
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<p class="MsoNormal"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> gmx-users-bounces@gromacs.org [mailto:gmx-users-bounces@gromacs.org]
<b>On Behalf Of </b>mahnam karim<br>
<b>Sent:</b> Thursday, 7 June 2012 5:15 PM<br>
<b>To:</b> gmx-users@gromacs.org<br>
<b>Subject:</b> [gmx-users] cluster fomation in triolein simulation<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-size:10.0pt"><br>
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<p class="MsoNormal">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. <o:p></o:p></p>
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<o:p></o:p></p>
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<p class="MsoNormal">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 <o:p></o:p></p>
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