RxMC
- eduardodiniz
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5 years 11 months ago #488
by eduardodiniz
Dear users of Cassandra
I'm trying to simulate a polymerization reaction in the Reaction Ensemble Monte Carlo. I found out Cassandra can perform this type of simulation by the following article:
Reaction ensemble Monte Carlo simulation of xylene isomerization in bulk phases and under confinement
Ryan G. Mullen, and Edward J. Maginn (2017)
pubs.acs.org/doi/10.1021/acs.jctc.7b00498
I'm wondering if cassandra can simulate a polymerization reaction in the RxMC, once it involves connecting several monomers. I've been reading the manual and didn't find a way to implement this yet. Could someone tell if this is possible with the current release of Cassandra? And if yes, kindly give me some instructions on how to do that.
Thanks for any help!
Eduardo
I'm trying to simulate a polymerization reaction in the Reaction Ensemble Monte Carlo. I found out Cassandra can perform this type of simulation by the following article:
Reaction ensemble Monte Carlo simulation of xylene isomerization in bulk phases and under confinement
Ryan G. Mullen, and Edward J. Maginn (2017)
pubs.acs.org/doi/10.1021/acs.jctc.7b00498
I'm wondering if cassandra can simulate a polymerization reaction in the RxMC, once it involves connecting several monomers. I've been reading the manual and didn't find a way to implement this yet. Could someone tell if this is possible with the current release of Cassandra? And if yes, kindly give me some instructions on how to do that.
Thanks for any help!
Eduardo
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- ryangmullen
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5 years 11 months ago #489
by ryangmullen
Hi Eduardo,
Reaction ensemble Monte Carlo is still under development, and so is not one of the supported ensembles in Cassandra 1.x. We are in the final stages of releasing Cassandra 1.3, after which we will make the development version of Cassandra available to the public. At that point you will be able to test if Cassandra's RxMC will work for your project.
Stay tuned,
Ryan
Reaction ensemble Monte Carlo is still under development, and so is not one of the supported ensembles in Cassandra 1.x. We are in the final stages of releasing Cassandra 1.3, after which we will make the development version of Cassandra available to the public. At that point you will be able to test if Cassandra's RxMC will work for your project.
Stay tuned,
Ryan
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