sunny mishra wrote:
Hi Justin,
I have successfully created the lipid bilayer and inserted the protein
inside that but now I feel that before doing all that I would have
placed the water molecules or lipid molecules at some specific point.
I want to create a lipid bilayer in which protein is inserted and on
the top of insertion i need to put the water molecules and then at the
bottom as well. What I don't understand is that how to place the
molecules as per my interest because i am following martini tutorial
and doing everything in CG and that is confusing for me now at this
point that how to put the water molecules or lipid with protein as per
my interest. I hope you got my question.
Thanks for all the previous help and your reply for the same would be
highly appreciable
Use genbox. Please see my tutorial (linked before) and/or:
http://www.gromacs.org/Documentation/How-tos/Membrane_Simulations#Adding_waters_with_genbox
There is a coarse-grain water box that would be a suitable solvent.
-Justin
Thanks,
Sunny
On Sun, Oct 11, 2009 at 5:50 PM, Justin A. Lemkul <jalem...@vt.edu> wrote:
sunny mishra wrote:
Hi Justin,
I have set up the whole system correctly but now at the final step
when I do mdrun it gives me the fatal error by saying that Number of
grid cells is zero. Probably the system and box collapsed.
Then "correctly" is debatable :)
Do you have any idea about this?
Something is unstable in your system. See here:
http://www.gromacs.org/Documentation/Terminology/Blowing_Up
Beyond that, you'll have to describe what you've done as far as energy
minimization and equilibration, and the level of success of each of those
steps.
-Justin
Sunny
On Sun, Oct 11, 2009 at 4:45 PM, sunny mishra <mishra.su...@gmail.com>
wrote:
Hi Justin,
Thanks for the quick reply. I am also following the martini tutorial
in order to do the CG simulations. Here are the following steps which
I am doing. Please have a look at them.
1) Cleaned the 1SU4.pdb file and renamed it to 1SU4_clean.pdb
2) converted 1SU4_clean.pdb to its CG structure using awk script and
named it to 1SU4_cleancg.pdb
3) Then created the sequence of 1SU4_clean.pdb file and also the .ssd
files.
4) Then using the seq2itp script created the protein.itp file for 1SU4.
5) Now I don't understand after this point what should I do because I
also have to include DSPC molecules. Where should I include them I
mean at which step?
When I make my .top file for the protein do I include DSPC molecules
there or anywhere else? Please let me know
Sunny
On Sun, Oct 11, 2009 at 4:30 PM, Justin A. Lemkul <jalem...@vt.edu>
wrote:
sunny mishra wrote:
Hi All,
I am working on the CG simulations of the proteins and lipid bilayers.
I am confused of how to set up the whole system for simulations. I got
the DSPC lipid bilayer from martini website and I have 1SU4.pdb file
with me. I cleaned the .pdb file and now I want to include the 14 DSPC
molecules in my .pdb file. I don't know if I am going in the right
direction or not. Please let me know how to set up the simulation for
the same if you have some idea. I will appreciate your help.
I wrote a tutorial for atomistic membrane protein systems:
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/membrane_protein/index.html
It may provide some useful information, since the premise for
constructing
the system is the same. Our web server is currently down due to a power
outage at our University, but I should have everything up and running by
tomorrow.
-Justin
Thanks,
Suny
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
_______________________________________________
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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