Marcos Verissimo Alves

3 Questions 7 Answers 0 Followers

Questions related from Marcos Verissimo Alves

Effect of time step on MD results for protein-ligand interaction?

Hi all, I am a newbie in the field of classical MD calculations for biomolecules, and I am running a few calculations for studying protein-ligand interactions using the GROMOS force field in...

28 April 2020 1,656 0 View

Is there a classical molecular dynamics code with the QTPIE fluc-q potential fully implemented that you would recommend?

I am looking forward to learning how to parameterize a classical force field for the interaction of water and graphene with a fluc-q potential. In particular, I'd like to use QTPIE, which should...

27 September 2016 4,534 3 View

Any suggestions about REAXFF for highly stretched C-C bonds?

Hi all, I am performing exploratory classical MD calculations for graphane in a rather unusual geometry. In this geometry, all H atoms are on the same side of the sheet, and the graphane sheet is...

02 April 2015 1,967 5 View