I want to reproduce the simulations done by Luis et al in
10.1021/acsnano.7b06805 , where they use a rigid graphene layers. I'm
using constraints to keep the graphene sheet in a plane. However, I'm
not sure if the degree of freedom are ok. In fact, I don't know where to
check how many degrees of freedom are gromacs considering. In this case,
when the graphene is simulated as a rigid lamina , it has a unique
degree of freedom (up/down in the axis perpendicular to the sheet).
However, I think this is not taking care by gromacs.
--
Sergi Ruiz Barragán
Lehrstuhl für Theoretische Chemie - Center for Theoretical Chemistry
Ruhr-Universität Bochum (RUB) - University of Bochum
Universitätsstraße 150, 44801 Bochum (Germany)
Tel: +49 (0)234 32 28081
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