A FFLUX water model: flexible, polarizable and with a multipolar description of electrostatics
Yes === Key to progress in molecular simulation is the development of advanced models that go beyond the limitations of traditional force fields that employ a fixed, point charge‐based description of electrostatics. Taking water as an example system, the FFLUX framework is shown capable of producing...
| Main Authors: | , , , , , |
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| Language: | en |
| Published: |
2020
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| Subjects: | |
| Online Access: | http://hdl.handle.net/10454/17932 |