From: Andrea Holfelder (andreaholfelder_at_gmx.com)
Date: Tue Aug 16 2011 - 15:07:14 CDT
I need a little information about PME Grid Setting .
I am using a default cut off of 12A . Is it a little too high ? Can I cut it down a bit further to improve computing time ?
My Pairlist dist is also set 14A .
PME divides the whole system into a system grid pattern of Electrostatic interactions and it means that the entire system/PBC unit cell will be considered so does it make a point to still use a cutoff value ?
I read that using a cutoff along with PME grid does not mean the disfunctionality of either one. I guess it simpy means that PME grid will be set weaker beyond 12A and will be stronger till 12A.
Am I right ? Can somebody explain me the significance of using PME Grid along with setting up a cutoff distance?
Any help/information will be great
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