Dear all I am trying IBI for the bonded interactions of my polymer because the bonded potentials obtained by a single-chain simulation in vacuum did not well reproduce the bond distributions in the melt.
According to the tutorial of "hexane/ibi_bonded", I made a setting.xml and prepared other files. But, at the calculation of dihedral distribution in the IBI steps, I always meet a strange sharp peak at an edge of the distribution (one data point) as the attached png file. This gives a sharp dihedral potential at the edge, and then the next simulation often diverges. Although I tried other values of <min>, <max>, and <step>, the situation did not changed. Is there any ways to manage this peak in the setting.xml? Best regards Takahiro -- 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 https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
settings.xml
Description: XML document
CGcIP.xml
Description: XML document
