[gmx-users] Problem with constrains and degrees of freedom

Sergi Ruiz Barragán sergi.ruiz at theochem.ruhr-uni-bochum.de
Wed May 30 17:17:25 CEST 2018

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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