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<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>The error has told you, you have repeat energy groups, where at
least one (and in your case all) of the atoms are placed within two energy
groups.<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'>Solution, define your energy groups so that you don’t have
atoms in more than one.<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>You currently have:<o:p></o:p></p>
<p class=MsoNormal>energygrps
= Protein Protein<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal>Should be something like<o:p></o:p></p>
<p class=MsoNormal>energygrps
= Protein SOL<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'><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'>Medicinal Chemistry and Drug Action<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>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<div style='border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt'>
<div>
<div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm'>
<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>???? ?????<br>
<b>Sent:</b> Monday, 11 October 2010 4:13 AM<br>
<b>To:</b> jalemkul@vt.edu; Discussion list for GROMACS users<br>
<b>Subject:</b> Re: [gmx-users] output force<o:p></o:p></span></p>
</div>
</div>
<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>Unfortunately I've got an
error.<br>
<br>
This is .mdp file:<br>
<br>
title = title<br>
cpp
= /lib/cpp<br>
integrator = md<br>
tinit
= 0.0<br>
dt
= 0.002 <br>
nsteps
= 25000 <br>
nstcomm
= 1<br>
comm_grps =
System<br>
ld_seed
= -1<br>
niter
= 40<br>
nstxout
= 10000<br>
nstvout
= 0<br>
nstfout
= 0<br>
nstlog
= 500<br>
nstenergy =
100<br>
nstlist
= 10<br>
ns_type
= grid<br>
rlist
= 1.2<br>
coulombtype = PME<br>
rcoulomb
= 1.2<br>
fourierspacing = 0.12<br>
pme_order = 4<br>
optimize_fft = yes<br>
pbc
= xyz<br>
vdwtype
= Cut-off<br>
rvdw
= 1.2<br>
tcoupl
= V-rescale<br>
tc_grps
= System<br>
tau_t
= 0.1<br>
ref_t
= 300.0<br>
annealing = single<br>
annealing_npoints = 3<br>
annealing_time = 0 5 50<br>
annealing_temp = 5 300 300<br>
pcoupl
= berendsen<br>
pcoupltype =
isotropic<br>
compressibility = 4.5e-5<br>
tau_p
= 10.0<br>
ref_p
= 1.0<br>
gen_vel
= yes<br>
gen_temp
= 5.0<br>
gen_seed
= -1<br>
constraints = all-bonds<br>
constraint_algorithm = Lincs<br>
lincs_order = 4<br>
disre
= simple<br>
disre_weighting = conservative<br>
disre_mixed = no<br>
nstdisreout = 50000<br>
disre_tau = 0<br>
pull
= constraint<br>
pull_geometry = distance<br>
pull_dim = Y
Y Y<br>
pull_constr_tol = 1e-6<br>
pull_nstfout = 1<br>
pull_nstxout = 1<br>
pull_ngroups = 1<br>
pull_group0 = a<br>
pull_group1 = b<br>
pull_init1 = 0.700<br>
pull_start = no<br>
pull_k1
= 1000<br>
lincs_iter = 2<br>
energygrps = Protein
Protein<br>
<br>
I just replace in .mdp file line energygrps = System and the error is:<br>
<br>
Fatal error:<br>
Atom 1 in multiple Energy Mon. groups (1 and 2)<br>
<br>
What should I do to avoid this?<br>
<br>
<br>
<o:p></o:p></p>
<div>
<p class=MsoNormal>10 октября 2010 г. 20:01 пользователь Петр Попов <<a
href="mailto:magistrpetrus@gmail.com">magistrpetrus@gmail.com</a>> написал:<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>Thank you very much!<o:p></o:p></p>
<div>
<p class=MsoNormal>10 октября 2010 г. 19:58 пользователь Justin A. Lemkul
<<a href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>>
написал:<o:p></o:p></p>
<div>
<div>
<blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;
margin-left:4.8pt;margin-right:0cm'>
<p class=MsoNormal><o:p> </o:p></p>
<div>
<p class=MsoNormal><br>
<br>
Петр Попов wrote:<o:p></o:p></p>
<p class=MsoNormal style='margin-bottom:12.0pt'>So if I want to get
protein-solvent component I should add in .mdp:<br>
<br>
energygrps = Protein SOL<br>
<br>
?<o:p></o:p></p>
<p class=MsoNormal><o:p> </o:p></p>
</div>
<p class=MsoNormal style='margin-bottom:12.0pt'>Yes, and set nstlist = 1.<br>
<br>
-Justin<o:p></o:p></p>
<p class=MsoNormal>10 октября 2010 г. 16:41 пользователь Justin A. Lemkul <<a
href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a> <mailto:<a
href="mailto:jalemkul@vt.edu" target="_blank">jalemkul@vt.edu</a>>>
написал:<o:p></o:p></p>
<div>
<p class=MsoNormal><br>
<br>
<br>
<br>
Петр Попов wrote:<br>
<br>
Thank you for response!<br>
One more question:<br>
How can I get file with energy groups? Should I use
grompp with<br>
a -e ener.edr option? In this case, how to build
ener.edr file?<br>
<br>
<br>
The "energrygrps" keyword is an .mdp option, so generate
a new .tpr<br>
file with the desired groups and use the -rerun feature of mdrun
on<br>
the trajectory that has already been produced.<br>
<br>
-Justin<br>
<br>
9 октября 2010 г. 14:50 пользователь Mark Abraham<br>
<<a href="mailto:mark.abraham@anu.edu.au"
target="_blank">mark.abraham@anu.edu.au</a> <mailto:<a
href="mailto:mark.abraham@anu.edu.au" target="_blank">mark.abraham@anu.edu.au</a>><br>
<mailto:<a href="mailto:mark.abraham@anu.edu.au"
target="_blank">mark.abraham@anu.edu.au</a><br>
<mailto:<a href="mailto:mark.abraham@anu.edu.au"
target="_blank">mark.abraham@anu.edu.au</a>>>> написал:<br>
<br>
<br>
You can get that with cunning use of energy
groups and mdrun<br>
-rerun,<br>
but not mid-simulation.<br>
Mark<br>
<br>
----- Original Message -----<br>
From: Петр Попов <<a
href="mailto:magistrpetrus@gmail.com" target="_blank">magistrpetrus@gmail.com</a><br>
<mailto:<a href="mailto:magistrpetrus@gmail.com"
target="_blank">magistrpetrus@gmail.com</a>><o:p></o:p></p>
</div>
<div>
<p class=MsoNormal> <mailto:<a
href="mailto:magistrpetrus@gmail.com" target="_blank">magistrpetrus@gmail.com</a><br>
<mailto:<a href="mailto:magistrpetrus@gmail.com"
target="_blank">magistrpetrus@gmail.com</a>>>><br>
Date: Saturday, October 9, 2010 21:41<br>
Subject: [gmx-users] output force<br>
To: <a href="mailto:gmx-users@gromacs.org"
target="_blank">gmx-users@gromacs.org</a> <mailto:<a
href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>><o:p></o:p></p>
</div>
<div>
<div>
<p class=MsoNormal> <mailto:<a
href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>
<mailto:<a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>>><br>
<br>
> Hello dear gmx-users!<br>
><br>
> When calculated forces in gromacs
to produce pmf, we have<br>
the net<br>
force in output. For example:<br>
> ...<br>
> #<br>
> # Giving Russians Opium May Alter
Current Situation<br>
> #<br>
> @ title "Pull
force"<br>
> @ xaxis label
"Time (ps)"<br>
> @ yaxis label
"Force (kJ/mol/nm)"<br>
> @TYPE xy<br>
> 0.000000
1017490.761270<br>
> 0.002000
-253098.034916<br>
> 0.004000
-43856.400160<br>
> 0.006000
48980.619113<br>
> 0.008000
52103.053067<br>
> 0.010000
33788.090031<br>
> 0.012000
19096.388350<br>
> 0.014000
14094.738810<br>
> 0.016000
14027.621966<br>
> 0.018000
15162.993741<br>
> 0.020000
14136.978177<br>
> ... etc.<br>
><br>
> What sould I do to get the net
force of protein-solvent<br>
interactions or protein-protein interactions
or solvent-solvent<br>
interactions instead and get output .xvg
file in the form<br>
like this:<br>
><br>
> time Force(type1)
Force(type2) Force(type3)<br>
><br>
> t1 f1
f1
f1<br>
> t2 f2
f2
f2<br>
> t3 f3
f3
f3<br>
> ...
... ...
...<br>
> etc.<br>
><br>
> Thank you for attention and I
hope you will help me!<br>
> --<br>
> gmx-users mailing list
<a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a><br>
<mailto:<a href="mailto:gmx-users@gromacs.org"
target="_blank">gmx-users@gromacs.org</a>><o:p></o:p></p>
</div>
</div>
<p class=MsoNormal> <mailto:<a
href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>
<mailto:<a href="mailto:gmx-users@gromacs.org" target="_blank">gmx-users@gromacs.org</a>>><o:p></o:p></p>
<div>
<p class=MsoNormal><br>
<br>
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href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
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<p class=MsoNormal> <mailto:<a
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<br>
<br>
-- ========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<o:p></o:p></p>
</div>
<p class=MsoNormal> jalemkul[at]<a href="http://vt.edu"
target="_blank">vt.edu</a> <<a href="http://vt.edu" target="_blank">http://vt.edu</a>>
| (540) 231-9080<o:p></o:p></p>
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<p class=MsoNormal style='margin-bottom:12.0pt'><br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
========================================<br>
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<p class=MsoNormal><br>
-- <br>
========================================<br>
<br>
Justin A. Lemkul<br>
Ph.D. Candidate<br>
ICTAS Doctoral Scholar<br>
MILES-IGERT Trainee<br>
Department of Biochemistry<br>
Virginia Tech<br>
Blacksburg, VA<br>
jalemkul[at]<a href="http://vt.edu" target="_blank">vt.edu</a> | (540) 231-9080<br>
<a href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin"
target="_blank">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</a><br>
<br>
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