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Towards Prediction of Electrostatic Parameters for Force Fields that Explicitly Treat Electronic Polarization
The derivation of atomic polarizabilities for polarizable force field development has been a long standing problem. Atomic polarizabilities were often refined manually starting from tabulated values, rendering an automated assignment of parameters difficult and hampering reproducibility and transfer...
Sparad:
| I publikationen: | J Chem Theory Comput |
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| Huvudupphovsmän: | , , , , |
| Materialtyp: | Artigo |
| Språk: | Inglês |
| Publicerad: |
2019
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| Ämnen: | |
| Länkar: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6473792/ https://ncbi.nlm.nih.gov/pubmed/30811193 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b01289 |
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