The possible reason of mistaken the exclusions can be ignored, I have already checked!
On Sunday, 18 September 2016 11:07:09 UTC+2, Zidan Zhang wrote: > > Dear All, > As shown in enclosed material, I prepared a monomer system and a > coresponding decamer system. For the coarse-grained level, I made the > solvent implicit, and using three-beads mapping scheme for each structural > unit. The IBI for monomer system and for bonded interactions of decamer > system works well, but for the nonbonded interactions of decamer, all > interactions have deviations from their atomistic targets. > I have tried: > 1. using different initial CG configuration; > 2. change the temperature to modify the initial guess of the potential; > 3. scale factor during the iteration; > 4. a five-beads mapping scheme. > All of these couldn't solve the problem, for some cases listed above, the > decamers in the box get phase separation. > Any suggestions? Thank you very much! > > Best regards, > Zidan > > > > > -- 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.
