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From: Owen Hickey
Subject: [ESPResSo] MMM2D
Date: Mon, 11 Feb 2008 19:48:31 -0500


I have a few quick (at least I hope) questions concerning implementing espresso to study a system in a simple slab geometry with periodicity 1 1 0.  First of all using this periodicity where should I build my system?  e.g. should it be from 0 to box_z or from -box_z/2 to box_z/2?  I am getting some strange behavior from espresso and I was wondering if this might be the source of my problems.  Most notably when I try to implement MMM2D I get the following error

/home/ohickey/Espresso/Espresso/obj-Pentium_4_64-pc-linux/Espresso: line 45: 17156 Segmentation fault      $ESPRESSO_CALL

Also In order to keep my particles initially in the box I have to add some forces which I later discard.  Currently for my test system when I want to take away the forces I simply set the constants for the depth of the potential equal to zero but I worry that Espresso is still looping over all the particle pairs and calculating the forces between the particles.  Does anybody know if Espresso checks the parameters to see if there is indeed and interaction or if there is a way to delete forces from the inter list?

Thanks in advance,

Owen Hickey

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