[gmx-users] run parameters

NIKHIL JOSHI nikhil.joshi926 at gmail.com
Mon Feb 13 12:25:51 CET 2017


Thank You Sir for your answer.


On Fri, Feb 10, 2017 at 5:50 PM, Erik Marklund <erik.marklund at kemi.uu.se>
wrote:

> Dear Nikhil,
>
> It depends, but generally no electrostatic cut-offs since there is no
> dielectric medium, making the effective range of electrostatics very long.
> And no pbc. If you are doing NVE with constraints you might want to
> increase lincs-iter and -order from their default values.
>
> Kind regards,
> ______________________________
> Erik Marklund, PhD
> Marie Skłodowska Curie INCA Fellow
> Department of Chemistry – BMC
> Uppsala Universtity
> erik.marklund at kemi.uu.se<mailto:erik.marklund at kemi.uu.se>
>
> On 10 Feb 2017, at 13:06, NIKHIL JOSHI <nikhil.joshi926 at gmail.com<mailto:
> nikhil.joshi926 at gmail.com>> wrote:
>
> hii
>
> What will be the best mdp file options for production run for polymer in
> vacuum simulation.?
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org<mailto:gmx-users-request@
> gromacs.org>.
>
> --
> Gromacs Users mailing list
>
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.


More information about the gromacs.org_gmx-users mailing list