[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs
hoemberg at brandeis.edu
Fri Mar 9 18:43:25 CET 2018
You could compile Gromacs with PLUMED (http://www.plumed.org/) and use
that to run your umbrella sampling with replica exchange.
On Thu, Mar 8, 2018 at 11:32 AM, Mayank Dixit <dixit.mayank2 at gmail.com>
> Dear Gromacs Users,
> I would like to calculate the potential of mean force between sodium and
> chloride ion pair in water using replica exchange umbrella sampling method
> in gromacs. Please let me know the details of replica exchange umbrella
> sampling in gromacs.
> Thanks and kind regards
> *Dr. Mayank Dixit *
> Post-doctoral fellow
> Department of Chemistry
> The city college of New York
> Marshak Science Building
> 160 convent avenue 138th street.
> New York, NY-10031
> Cell no: 16465894905
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