[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs

[Marc Hoemberger]

You could compile Gromacs with PLUMED (http://www.plumed.org/)  and use
that to run your umbrella sampling with replica exchange.

-Marc

On Thu, Mar 8, 2018 at 11:32 AM, Mayank Dixit <dixit.mayank2 at gmail.com>
wrote:

> 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
> Mayank
>
>  ​
>
>
> *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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-- 
Marc Hoemberger
Ph.D. Candidate, Biochemistry and Biophysics,
Laboratory of Dorothee Kern
MS-009, 415 South St.
Brandeis University
Waltham, MA, 02453