Marcos Verissimo Alves

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Questions related from Marcos Verissimo Alves

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...

09 September 2016 3,925 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...

04 April 2015 6,740 6 View