[gmx-users] Hexamer problem
errabah fatima ezzahra
errabahf at yahoo.fr
Wed Jul 6 15:58:41 CEST 2011
I did run simulation for 6 proteins for 200ns and the protein is just 18 residue each (have 6 of them) so 108 residues. i did run the simulation in constant pressure then with Temperature 650K (for 20 ns) to make sure that are separate and then run the simulation of the proteins with 300K Temperature for 200ns.I am supposed to get a hexamer but still giving me two trimers that are perpendicular to each other.
does any body have an idea why this is happening?/
Thank you so much for your help
> *De :* Justin A. Lemkul <jalemkul at vt.edu>
> *À :* errabah fatima ezzahra <errabahf at yahoo.fr>; Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Envoyé le :* Mardi 5 Juillet 2011 15h06
> *Objet :* Re: [gmx-users] Hexamer problem
> errabah fatima ezzahra wrote:
> > I will really appreciate any help of suggestions.I am doing simulation of six monomers of identical helical peptide. the experiment literature say that the peptides in a aqueous solution should form a hexamer. so i have done simulations for the six peptides under normal conditions with T of 300k and the result are two trimer that are perpendicular with each other.
> > I don't know that to do to get the monomers rearrange and form a heaxamer instead of two trimers.
> You haven't said how long your simulations are, but such processes are likely to take quite some time. You may need extensive simulation or some fortuitous starting configuration to actually produce this behavior. If the literature measures the kinetics of such a process, then you have a baseline for what you might expect; keep in mind that atomistic MD simulations are generally only feasible on the submicrosecond time frame.
> -- ========================================
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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