Dear votca users, I have an angle distribution of beads, such that it peaks ~2.85 rad (163 deg, xvg, file (ABC.angle) is attached). Now if I do Boltzmann inversion on it (with normalization 1/sin), it produces a very faint hump, actually no minima exists, around 2.8 rad (Fig ABC.angle.pot attached). In this case, how would the beads sample the region. Or how would votca take care.
Also, can someone help me to understand the origin of normalisation by 1/r^2 and 1/sin for bonds and angle, respectively. Thanks Chandan -- Chandan kumar Choudhury NCL, Pune INDIA -- 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/groups/opt_out.
ABC.angle
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ABC.angle.pot
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