Hello, 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? Thanks -- Moeed Shahamat Graduate Student (Materials Modeling Research Group) McGill University- Department of Chemical Engineering Montreal, Quebec H3A 2B2, Canada Web: http://mmrg.chemeng.mcgill.ca/pages/current-group-members/moeed-shahamat.php Web:http://mmrg.chemeng.mcgill.ca/
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