Hello,<br><br>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:<br>
when using cutoff r coulomb  must be greatrer than rlist?<br><br>Also I have noticed using shift functions for vdw and electro reduces simulation time significantly as compared to cutoff! Why is that happening?<br><br>Thanks<br clear="all">
<br>-- <br>Moeed Shahamat<br>Graduate Student (Materials Modeling Research Group)<br>McGill University- Department of Chemical Engineering<br>Montreal, Quebec H3A 2B2, Canada<br>Web:<a href="http://mmrg.chemeng.mcgill.ca/pages/current-group-members/moeed-shahamat.php">http://mmrg.chemeng.mcgill.ca/pages/current-group-members/moeed-shahamat.php</a><br>
Web:<a href="http://mmrg.chemeng.mcgill.ca/">http://mmrg.chemeng.mcgill.ca/</a><br>
<input id="gwProxy" type="hidden"><input onclick="if(typeof(jsCall)==&#39;function&#39;){jsCall();}else{setTimeout(&#39;jsCall()&#39;,500);}" id="jsProxy" type="hidden"><div id="refHTML"></div>