[gmx-users] Please guide me
Justin A. Lemkul
jalemkul at vt.edu
Thu Oct 14 13:48:43 CEST 2010
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
> On Thu, Oct 14, 2010 at 1:52 PM, ms <devicerandom at gmail.com
> <mailto:devicerandom at gmail.com>> 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
> 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
> I am waiting for your reply
> Thanks oin advance for your reply
> gmx-users mailing list gmx-users at gromacs.org
> <mailto:gmx-users at gromacs.org>
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the www
> interface or send it to gmx-users-request at gromacs.org
> <mailto:gmx-users-request at gromacs.org>.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users