[gmx-users] switching off electrostatics
lecielll at googlemail.com
Fri Jul 23 05:04:28 CEST 2010
I am a hydrocarbon system consisting of a polyethylene and alkane ( only H
and C). I wanted to know how I Can switch off electrostatic term in mdp
file. When I delete coulombtype from mdp grompp gives an error:
when using cutoff r coulomb must be greatrer than rlist?
Also I have noticed using shift functions for vdw and electro reduces
simulation time significantly as compared to cutoff! Why is that happening?
Graduate Student (Materials Modeling Research Group)
McGill University- Department of Chemical Engineering
Montreal, Quebec H3A 2B2, Canada
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