hi anil i get the potential energy at the end of the mdrun. if i want to calulate the deviation with what i should compare and calculate the deviation.can you be more specific.
Regards Vinoth On Tue, Oct 5, 2010 at 4:51 PM, Anil Mhashal <anil2000.2...@gmail.com>wrote: > To check ur equilibration, just look at the potential energy and find out > the deviation in the energy if the deviation in the energy is within 10% > then ur equilibration is successful... > > On 5 October 2010 14:56, vinothkumar mohanakrishnan <kmvin...@gmail.com>wrote: > >> Hi all >> >> Suppose say i have a box of decane molecules and i want to equilibrate. >> say i have all the necessary files to run mdrun. on what basis i say whether >> my equilibration is successful r not after the mdrun. what properties i >> should measure to know whether my equilibration was successful. >> >> Regards >> Vinoth >> >> -- >> >> 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 >> > > > > -- > Anil R.Mhashal > Research fellow > Physical Chemistry Division > National Chemical Laboratory > Pune > > > -- > 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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