The possible reason of mistaken the exclusions can be ignored, I have
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,
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