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[ESPResSo-users] referring to stored configs separately

From: Koen Nickmans
Subject: [ESPResSo-users] referring to stored configs separately
Date: Tue, 26 Mar 2013 08:18:33 +0100

Hi all,

I have two questions which I think should be easy to answer!

1. When a lennard-jones potential is shifted so that the potential is equal at a cutoff radius, how does espresso handle the calculation of forces around the cutoff point? I cannot find where this is discussed.

2. During my simulation I store configurations at regular intervals using the analyze append command, and write them with the blockfile command. In a next script I retrieve the configurations with blockfile $file read auto. How can I now refer to each stored configuration separately? What I would like is:

for i number of configs {
access config i
calculate property

It's the 'access config i' that I'm looking for.

As always, thanks for your help!

Koen Nickmans
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