[gmx-users] switching off electrostatics

Moeed 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?


Moeed Shahamat
Graduate Student (Materials Modeling Research Group)
McGill University- Department of Chemical Engineering
Montreal, Quebec H3A 2B2, Canada
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100722/b573c484/attachment.html>

More information about the gromacs.org_gmx-users mailing list