Marcos Verissimo Alves

5 Questions 10 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 1,708 0 View

Tanabe-Sugano diagram for d8 TM complex in trigonal bypiramidal structure ?

Hi all, I would like to find a Tanabe-Sugano diagram for d8 TM ion (specifically, Ni2+) in a trigonal bypiramidal structure. Unfortunately I can’t calculate them (my background is in Physics, not...

22 August 2018 2,610 2 View

DFT calculation for surfaces - should there be a mirror plane?

Hi all, I am performing supercell DFT calculations for surfaces. My slabs' surfaces end with zigzag chains of C atoms, but the chains can be such that the middle of the slab is a mirror plane or...

11 January 2017 1,123 2 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 4,578 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 2,015 5 View