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!
Greets
Koen Nickmans
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