On Sat, Oct 8, 2011 at 2:21 AM, Nilesh Dhumal <ndhu...@andrew.cmu.edu>wrote:
> Hello, > > I have a system with 128 emi (cations) and 128 Cl (anions). I run the > simulation for 20 ns. > > I want to save snap-shot at 5ns, 10ns, 15ns and 20ns. > trjconv use -dt 5000 > > I don't want to save snap shot for 128 ion-pairs. How can I take average > over 128 ion pairs and save snap shot for a single ion pair. > I don't understand the average mean here? if you wanna get the average.pdb in some time interval try g_rmsf -ox -b -e you may wait for some other better answers. > Basically I want to use classical md geometry for quatum chemical > calculation. > > I am using Gromacs 4.0.7 version. > > Thanks > > Nilesh > > > > > > > > > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > 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-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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