[gmx-users] Values of coul_lambda for free energy calculation.

Dallas Warren dallas.warren at monash.edu
Tue Aug 28 23:30:50 CEST 2018


You don't disappear Lennard Jones interactions while charges are still
there, charges are done first.

Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.
On Wed, 29 Aug 2018 at 04:07, neelam wafa <neelam.wafa at gmail.com> wrote:
> Hi gmx users,
> I want to calculate free energy of binding for protein ligand complex. In
> first step of free energy of solvation when i have to create lambda states
> vwd_lambda changes from 0.00 and increases gradually to 1. Can the
> coul_lambda be changed fradually after the vwd_lambda becomes 1.
> Kindly need your suggestions.
> Regards
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