mohsen ramezanpour wrote:
I am not sure.
How can I check it?
I think as you.but I don't know what and how can I modify it.
Look at the .log file for any indication of whether or not the job is still
running. Check the .edr and .xtc files with gmxcheck to see how many frames
they contain.
-Justin
On Thu, Oct 14, 2010 at 1:52 PM, ms <[email protected]
<mailto:[email protected]>> wrote:
On 14/10/10 08:51, mohsen ramezanpour wrote:
Dear All
I am running a seamulated anneaking + MD in my cluster.
I had done it for 2 times.
but my results are not as i expect.
I have attached my md.mdp file for you,I don't know which part
of it is
wrong.
what i like to result is to change tempreture from 420 in 0 ps
to 450 in 20
ps and then gradually lowering tempreture to 300 in 850 ps.and
this fix tempreture by the end of simulation.
but all of my result who I extract T-plot of them show me just
untill 2 ps.
then it is incomplete.
Are you sure your simulation doesn't crash?
Really I don't know what I must to do.
Please let me know my wrong.
Please guid me and edit my md.mdp file for this foal if it is
possivle.
I am waiting for your reply
Thanks oin advance for your reply
Sincerely
Mohsen
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========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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