Hi all, I am doing coarse graining of a graphite molecule using IBI. After a few steps, the potentials are smooth and the target and CG distributions matched well ( as can be seen from the attached image).
The convergence limit given in the setting file is 0.003. However for this distribution, the *convergence value* I am getting in GR.bond.dist.conv file which is generated every step is *4.11* (attached). However when I checked the individual values on the target as well as dist.new file (both attached), the difference for any of the values does not go till 4.11. *All individual values differ max. by 2.* Then *how is this convergence value in GR.dist.conv calculated.* Is it not the difference in the values of target and new file. Is it the sum of all differences or is calculated some other way. Thanks. -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAMpF9Q376KCZAO7QiXMRKb6Xo5eCjFOi-BGdsQZV3ZF_dtZ3pg%40mail.gmail.com.
GR.bond.dist.conv
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GR.bond.dist.tgt
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GR.bond.dist.new
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