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Polarizable Simulations with Second order Interaction Model – force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations
We are presenting POSSIM (POlarizable Simulations with Second order Interaction Model) – a software package and a set of parameters designed for molecular simulations. The key feature of POSSIM is that the electrostatic polarization is taken into account using a previously introduced fast formalism....
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| Main Authors: | , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2009
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2832335/ https://ncbi.nlm.nih.gov/pubmed/20209038 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct900409p |
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