RxMC
- gandhiforbes
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8 years 3 months ago #85
by gandhiforbes
I read following on:
www3.nd.edu/~ed/research/cassandra.html
"Cassandra is capable of simulating any number of molecules composed of rings, chains, or both. We have used it to simulate small organic molecules, oligimers, and ionic liquids. It handles a standard "Class I"-type force field having fixed bond lengths, harmonic bond angles and improper angles, a CHARMM or OPLS-style dihedral potential, a Lennard-Jones 12-6 potential and fixed partial charges. Cassandra can simulated the following ensembles: canonical (NVT), isothermal-isobaric (NPT), grand (muVT), osmotic (muPT), Gibbs (NVT and NPT versions), and reactive (RxMC)."
The last word is reactive (RxMC).
can we study reaction with RxMC in Cassandra?
Regards,
Anand
"Cassandra is capable of simulating any number of molecules composed of rings, chains, or both. We have used it to simulate small organic molecules, oligimers, and ionic liquids. It handles a standard "Class I"-type force field having fixed bond lengths, harmonic bond angles and improper angles, a CHARMM or OPLS-style dihedral potential, a Lennard-Jones 12-6 potential and fixed partial charges. Cassandra can simulated the following ensembles: canonical (NVT), isothermal-isobaric (NPT), grand (muVT), osmotic (muPT), Gibbs (NVT and NPT versions), and reactive (RxMC)."
The last word is reactive (RxMC).
can we study reaction with RxMC in Cassandra?
Regards,
Anand
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- ejmaginn
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8 years 3 months ago #86
by ejmaginn
Anand,
We should not have listed this on the website. We are implementing RxMC, but it is not yet validated. I expect we will have this released but not until next year. Sorry for any confusion.
Ed
We should not have listed this on the website. We are implementing RxMC, but it is not yet validated. I expect we will have this released but not until next year. Sorry for any confusion.
Ed
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