[gmx-users] Simulated annealing
Osmany Guirola Cruz
osmany.guirola at cigb.edu.cu
Wed Jul 30 21:37:01 CEST 2003
I don't have NMR information i am trying to predict the structure of my
peptdide from scratch
, like Marc Ceruso says in another mail.
Kay Gottschalk wrote:
> It might very well be that your system is way to flexible; you'd need
> experimental (=NMR) restraints, I'd guess. Even a cyclic hexapeptide
> is very flexible and basically improbable to predict correctly.
> On Thursday, July 31, 2003, at 01:15 AM, Osmany Guirola Cruz wrote:
> my peptide have 11 aminoacids and it is cyclic.
> Marc Ceruso wrote:
> On Wed, 30 Jul 2003, Osmany Guirola Cruz wrote:
> Thanks again Xavier,
> I have this problem:
> I have a peptide whit unknown structure, whit "modeler" i get 10
> diferents structures of my peptide, and then.....
> i use SA whith the ten models to obtain a "superminimized
> structure" but
> my final structures are NOT similar
> How long is the peptide? Why do you think that your structures
> should be
> similar? In any case, if the peptide is small let's say 1-40 amino
> chances are that its structure in solution is not unique, but in
> any case
> the similiraty within your ensemble will depend on the strength of
> restraints used to generate the structures. If the homology of your
> peptide/protein is low the constraints will be loose reflecting
> the lack
> of empirical knowlege regarding your sequence, in others
> reflecting the
> uncertainty in the structure.
> :-( . i have the idea that my simulations converge to a unique
> (my SA = "1000K" to 300K) you say 10 000 i will probe
> with 10000 to see what happens. ???????
> Xavier Periole wrote:
> I guess you have been reading papers from NMR procedures to
> generate their models corresponding to the data. If that what you
> are doing It would be easier to get a program that NMR people
> use, is is probably implemented
> It seeems difficult to do that automatically in gromacs, at least
> for me.
> I guess you that could modify the strength of the constant on the
> and bonds in the parameter file and do that for each temperature
> need but that's gonna to be a pain in the ...
> I don't know what you are doing but I can assure you that at 10000
> the system is pretty flexible. Try to simulate it for 10 ps at
> 10000 K
> and look at the trajectory !! It should convice you. But I don't
> know if
> it is relevant for your problem.
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> Dr. Kay-E. Gottschalk
> Department of Biological Chemistry
> Weizmann Institute of Science
> Tel: ++972-8-9343639
> Herzl St. 1
> Rehovot 76100
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