| MD/ab initio for polymer solubility? [message #706] |
Mon, 11 November 2019 21:26  |
muu9
Messages: 1
Registered: November 2019
Location: Massachusetts
|
Junior Member |
|
|
I'm an undergraduate doing research in polymer solubility. Is it feasible to take an MD/ab initio/QM approach to estimating the solubility of a large polymer such as Polyethylene? Formula-based methods don't work well due to its unusual (regular) structure.
I've looked here: opensourcemolecularmodeling . github . io/README . html#quantum-chemistry and needless to say I'm a bit out of my depth. Which of these programs are relevant to solubility, and where do they stand in terms of cost/precision trade-off?
My institution also gives me access to the complete Schrodinger suite as well as HSPiP (although the latter's most basic methods don't work too well). Should I use these instead, perhaps with Y-MB method?
|
|
|
|
Search
Help
Members
Register
Login
Home
