[gmx-users] Re: 1-4 interactions free energy calculations
sm.aguilera37 at uniandes.edu.co
Wed Jun 26 21:33:02 CEST 2013
Thank you both, Michael and Justin,
I have found more documentation and examples about expanded ensemble, so I
think I want to be more documented before try it. Also, I will also follow
Justin’s advice about checking the problem with my charge groups and dd
before I continue with the simulations. As soon as I start my tests, I will
let you know.
Thank you for the guidance,
Department of Checmical Engineering
Universidad de los Andes
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