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

Hi, Just out of curiosity, what is the point of REMD for such a simple system? Is the enhanced sampling really worth the overhead? Kind regards, Erik __ Erik Marklund, PhD, Marie Skłodowska Curie INCA Fellow Department of Chemistry – BMC, Uppsala Unive

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

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 wrote: > Dear Gromacs Users, > I would like to calculate the potential of mean force between sodium and > chlorid

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

Hi Mayank, Umbrella sampling replica exchange is currently not implemented in GROMACS. -- Viveca On Thu, Mar 8, 2018 at 5:32 PM, Mayank Dixit wrote: > Dear Gromacs Users, > I would like to calculate the potential of mean force between sodium and > chloride ion pair in water using replica exch