Re: [gmx-users] run parameters

[NIKHIL JOSHI]

Thank You Sir for your answer.


On Fri, Feb 10, 2017 at 5:50 PM, Erik Marklund 
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.markl...@kemi.uu.se
>
> On 10 Feb 2017, at 13:06, NIKHIL JOSHI  nikhil.joshi...@gmail.com>> wrote:
>
> hii
>
> What will be the best mdp file options for production run for polymer in
> vacuum simulation.?
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Re: [gmx-users] run parameters

[Erik Marklund]

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.markl...@kemi.uu.se

On 10 Feb 2017, at 13:06, NIKHIL JOSHI 
mailto:nikhil.joshi...@gmail.com>> wrote:

hii

What will be the best mdp file options for production run for polymer in
vacuum simulation.?
--
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[gmx-users] run parameters

[NIKHIL JOSHI]

hii

What will be the best mdp file options for production run for polymer in
vacuum simulation.?
-- 
Gromacs Users mailing list

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