[gmx-users] run parameters

[NIKHIL JOSHI]

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.?
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