[gmx-users] run parameters

Erik Marklund erik.marklund at kemi.uu.se
Fri Feb 10 13:20:13 CET 2017

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:


What will be the best mdp file options for production run for polymer in
vacuum simulation.?
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