--
Sonali Dhindwal
--- On Sun, 21/3/10, sonali dhindwal sonali11dhind...@yahoo.co.in wrote:
From: sonali dhindwal sonali11dhind...@yahoo.co.in
Subject: query regarding pdb2gmx program for protein with metal and a ligand
To: mail...@gromacs.org
Date: Sunday, 21 March, 2010, 1:43 PM
Hello Sir
Hello,
I have protein in my protein, for which i want to run MD simulation.
Could you please help me to know how to generate topology file for Manganese
and which force field to use, as none of the force field in Gromacs supports Mn
ion.
Please Help
Regards
--
Sonali Dhindwal
Hello,
I have a Manganese ion in my protein, for which i want to run MD simulation.
Could
you please help me to know how to generate topology file for Manganese
and which force field to use, as none of the force field in Gromacs
supports Mn ion.
Please Help
Regards
--
Sonali Dhindwal
--- On Wed
Thanks for your help
I hope it will work.
Regards
--
Sonali Dhindwal
--- On Wed, 24/3/10, Justin A. Lemkul jalem...@vt.edu wrote:
From: Justin A. Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] Query regarding toplogy of Manganese ion in protein
To: Discussion list for GROMACS users gmx-users
the output is showing). So what should I do ?
Please help
Regards
--
Sonali Dhindwal
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gmx-users mailing listgmx-users@gromacs.org
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Hello All,,
I have a query, that I ran my simulation for 1 ns, and now I want to do it
further for 2 ns. Then is it possible to carry out my previous simulation to 2
ns from 1 ns, or I have to run it all again ?
Thanks and Regards
--
Sonali Dhindwal
The INTERNET now has a personality
and I have a ligand in my molecule in which this
atom type is there.
I have tried to change the atom type after seeing force field's .itp file and
I have also included ligand .itp file in topology file.
But nothing is working for me.
Please help
Thanks in advance
--
Sonali Dhindwal
Your
Hello Sir,
Thanks for your help.
I have generated .itp file for my ligand through dundee server as I was unable
to generate it through Gromacs using any force field.
So what changes should I make ?
--
Sonali Dhindwal
--- On Sat, 27/3/10, Justin A. Lemkul jalem...@vt.edu wrote:
From: Justin
Thanks a lot for your mail.
I hope it will help me.
Regards
--
Sonali Dhindwal
--- On Sat, 27/3/10, dur...@zib.de dur...@zib.de wrote:
From: dur...@zib.de dur...@zib.de
Subject: Re: [gmx-users] query regarding atom type
To: Discussion list for GROMACS users gmx-users@gromacs.org
Date: Saturday
protein structre is very much
distorted, intialy it had tim barell topolgy with 8 beeta sheets and 8 alpha
sheets,,now only 7 sheets are remaing,one became coiled strucutre. What could b
the possible reason ?
Thanks in advance.
--
Sonali Dhindwal
The INTERNET now has a personality
for this, it is written that the charge should be integer.
Please help
--
Sonali Dhindwal
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there are so many non-integral charges here for residues,
please help.
Thanks and regards
--
Sonali Dhindwal
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http
it is there in topology file. am i doing
something wrong in that ?
Thanks and Regards
--
Sonali Dhindwal
--- On Sat, 10/4/10, Mark Abraham mark.abra...@anu.edu.au wrote:
From: Mark Abraham mark.abra...@anu.edu.au
Subject: Re: [gmx-users] non-integral charge on my modeled protein structure
To: Discussion list
.
--
Sonali Dhindwal
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of the protein
first, and then on the Calphas is generally a goodidea.
How we can do this ??
and you also mentioned that time period could b increased from 100 to 500 ps,
does increase in time will be helpful in not distorting the strucutre ?
Regards
--
Sonali Dhindwal
--- On Thu, 15/4/10, XAvier
in terms of manuals and literature, what should be referred to do a
start ?
I am sorry in advance if this query irritates someone, but any kind of help
will be highly appreciable.
Regards
--
Sonali Dhindwal
--
gmx-users mailing listgmx-users@gromacs.org
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Thanks a lot for your replies. I will start reading this and learning MD.
I really want to say that this forum is an excellent source of help.
Thanks for all your help.
Regards
--
Sonali Dhindwal
--- On Mon, 10/5/10, Justin A. Lemkul jalem...@vt.edu wrote:
From: Justin A. Lemkul jalem
,
using emtol of 1000 kJ mol-1 nm-1 .
So is it necessary to do enegry minimisation step before MD, because this is my
modeled protein, and i have already done energy minimisation using different
program and after that I have done refinement also.
Thanks and regards
--
Sonali Dhindwal
--
gmx
and regards
--
Sonali Dhindwal
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compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
I hope it will help you to guide me futher.
Thanks
--
Sonali Dhindwal
--- On Wed, 19/5/10, Justin A. Lemkul jalem...@vt.edu wrote:
From
= 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
;
; Energy minimizing stuff
;
emtol = 1000.0
emstep = 0.01
I hope it will help you to guide me further
Thanks
--
Sonali Dhindwal
. I think those are
acceptable !!
Thermostat setup:
I will now do this thing seperately as protein and non protein only as given in
manual.
And also I will do that thing suggested by Gaurav, hopefully it will help in
not distorting the protein structure.
Thanks a lot.
--
Sonali Dhindwal
1 1000 1000 1000
23 1 1000 1000 1000
which is there in posre.itp file, and if these should have value of 1000 1000
1000 each ?
Thanks in advance.
--
Sonali Dhindwal
--- On Wed, 19/5/10, Gaurav Goel gauravgoel...@gmail.com wrote:
From: Gaurav Goel gauravgoel...@gmail.com
Subject
Hello Gaurav,
when i did g_rms with structre before energy minimisation as refrence and
strucutre after energy minimisation, it came to be around 0.02.
--
Sonali Dhindwal
--- On Thu, 20/5/10, Gaurav Goel gauravgoel...@gmail.com wrote:
From: Gaurav Goel gauravgoel...@gmail.com
Subject: Re: [gmx
this the problem of the
visualiser I m using, I am using pymol for it
Thanks
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Sonali Dhindwal
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it.
Thanks and regards.
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Sonali Dhindwal
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energy minimized the protein by
restraining the positions as i mentioned before to not to have large changes in
the protein structure, and then again equilibration and simulation was carried
our by constraining all the bonds. So if that is ok to do ?
Regards
--
Sonali Dhindwal
--- On Mon, 24
unsuccessfully, sorry!So if there is any server by
which I could do the same ? please help
Thanks and regards.
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Sonali Dhindwal
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Thanks and regards
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Sonali Dhindwal
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is not an expert in this field.
Please help.
--
Sonali Dhindwal
--- On Tue, 8/6/10, Vitaly Chaban vvcha...@gmail.com wrote:
From: Vitaly Chaban vvcha...@gmail.com
Subject: [gmx-users] Re: Simulation with CsCl
To: gmx-users@gromacs.org
Date: Tuesday, 8 June, 2010, 9:03 PM
Hi all:
I am trying to simulate
.
Thanks in advance.
Regards
--
Sonali Dhindwal
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.
--
Sonali Dhindwal
--- On Thu, 1/7/10, Justin A. Lemkul jalem...@vt.edu wrote:
From: Justin A. Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] protein stability as a dimer
To: Discussion list for GROMACS users gmx-users@gromacs.org
Date: Thursday, 1 July, 2010, 5:17 PM
sonali dhindwal wrote
Hello All,
Sorry for a dumb question,,but I have a query that I want to run a 5 ns
simulation on one of the protein and I want to see protein's conformation after
every 1 ns,i.e to have a pdb file, so how should I proceed or changes should I
make in mdp file.
Thanks
--
Sonali Dhindwal
--
gmx
,c-alpha etc, I selected system, and the output is three
files, namely
1ns0.pdb
1ns1.pdb
1ns2.pdb
1ns3.pdb
Am I doing it correct ?
Thanks
--
Sonali Dhindwal
--- On Fri, 16/7/10, David van der Spoel sp...@xray.bmc.uu.se wrote:
From: David van der Spoel sp...@xray.bmc.uu.se
Subject: Re: [gmx-users
Thanks Tsjerk,
I was confused, that why 3 files are generated as output. I will check it.
I appreciate what you said, I will read more.
Regards
--
Sonali Dhindwal
--- On Fri, 16/7/10, Tsjerk Wassenaar tsje...@gmail.com wrote:
From: Tsjerk Wassenaar tsje...@gmail.com
Subject: Re: [gmx-users
ok, 4 files, my mistake, I checked all the files and they have RMSD among
themselves of 2-3 Angstrom, can you please explain it why it is so ?
Thanks
--
Sonali Dhindwal
--- On Fri, 16/7/10, Oliver Grant olymacfoo...@gmail.com wrote:
From: Oliver Grant olymacfoo...@gmail.com
Subject: Re: [gmx
of the job too in the output
file, .gro ?
Thanks in advance
Regards
--
Sonali Dhindwal
attachment: g_rms.png--
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Thanks Mark.
--
Sonali Dhindwal
--- On Fri, 13/8/10, Mark Abraham mark.abra...@anu.edu.au wrote:
From: Mark Abraham mark.abra...@anu.edu.au
Subject: Re: [gmx-users] Restarting the job
To: Discussion list for GROMACS users gmx-users@gromacs.org
Date: Friday, 13 August, 2010, 8:46 AM
help me regarding the same, how to deprotonate Tyr
and Ser residue and protonate Lysine residue of the protein while
preparing the protein topology to be used for molecular dynamics simulation in
Gromacs.
Thanks and Regards.
--
Sonali Dhindwal
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gmx-users mailing listgmx-users@gromacs.org
Thanks Kass for the help.
I want to specifically protonate one of the lysine near the active site and
deprotonate Tyr and Ser. It will be kind if you can please help me to know how
to select that specific residue number.
Regards
--
Sonali Dhindwal
--- On Mon, 27/9/10, Itamar Kass itamar.k
that the answer is no.
So, I will go for loop reconstruction and will then see what happens.
Regards
Thanks and Regards
--
Sonali Dhindwal
--- On Tue, 12/10/10, Justin A. Lemkul jalem...@vt.edu wrote:
From: Justin A. Lemkul jalem...@vt.edu
Subject: Re: [gmx-users] query regarding missing residues
sufficiently converged all of the thermodynamic observables. It will be very
kind of you if you can throw some light in this regard that how these
observables should be checked.
Thanks and Regards
--
Sonali Dhindwal
“Live as if you were to die tomorrow. Learn as if you were to live forever.”
--- On Fri
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