Dear VOTCA users, I am running a system composed of four types of beads in vacuum, and after each iteration I look at the RDF and compare between TGT and NEW distribution. I found out that the new RDF does not have the same area under the curve, however, they both have the same range for calculation.
The A-A.dist.tgt was calculated using VOTCA (csg_stat) from the atomistic data and A-A.dist.new was calculated inside the iteration from CG data. This important to look at since convergence in VOTCA is calculated based on the difference between the two RDFs. I attached the two RDFs and the current and new potentials (for 1st step) with this post. I really appreciate your support. Thanks Mohammad -- 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 post to this group, send email to [email protected]. Visit this group at http://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
A-A.dist.new
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A-A.dist.tgt
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A-A.pot.cur
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A-A.pot.new
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