Dear Choudhury and Zhang,
I am simulating step-growth copolymer system consisting of Epoxy and
diamine curing agent. I have tried 6 or 7 bead types but I have not had
good convergence results of non-bonded potentials using IBI. I have reduced
the number of bead types to 4. It seems for the potentials to be converged.
When I mapped 7 and 8 bead types (A to E or F), number of E or F beads
are scarce. For example, if a system has total 2000 beads, less than 30
beads only exist. I think this scarcity of number of beads would produce
the problem. I guess that if E or F type of beads are sufficient in the
system, the convergence would be reached regardless of the number of bead
types. However, it increases the complexity of preparing IBI due to the
combination of non-bonded potentials.
I may try to increase these numbers to verify my assumption.
Thank you anyway for your comments.
Best regards,
Changwoon Jang
On Fri, Sep 30, 2016 at 4:14 PM, Zidan Zhang <[email protected]> wrote:
> Hi Jang,
> If it's a two-component system rather than a copolymer system, you can try
> KB-IBI and C-IBI, the coresponding refs are listed below:
> http://dx.doi.org/10.1021/ct3000958
> http://dx.doi.org/10.1063/1.4947253
> Best,
> Zidan
>
>
> On Thursday, 29 September 2016 22:46:25 UTC+2, CHANG wrote:
>>
>> Dear Votca users,
>>
>> I have long performed IBI for optimizing coarse-grained potentials
>> with six coarse-grained bead types. I mapped a system consisting of Epon
>> and Jeffamine diamine polymer system.
>>
>> So far, I do not have the satisfactory non-bonded potentials for this
>> system. IBI method provided by Votca dose not achieve good convergence
>> between target RDFs and optimized RDFs. I have found a book chapter and it
>> said "IBI and IMC main disadvantage is the necessity for frequent
>> re-evaluation of radial distribution functions and the increasing
>> complexity for a system with more than five coarse-grained sites."
>>
>> It sounds that it is difficult to achieve good matching RDFs via IBI with
>> more than 5 bead types.
>>
>> Have you ever used more than 5 bead types to optimize potentials using
>> IBI and achieved good results?
>>
>>
>> Ref: Coarse-grained intermolecular potentials derived from the effective
>> fragment potential: Application to water, benzene, and carbon
>> tetrachloride.
>>
>>
>> Thank you.
>>
>> Best regards,
>> Changwoon Jang,
>>
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