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Repulsive soft-core potentials for efficient alchemical free energy calculations
In alchemical free energy (FE) simulations, annihilation and creation of atoms are generally achieved with the soft-core potential that shifts the inter-particle separations. While this soft-core potential eliminates the numerical instability occurring near the two end states of the transformation,...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8324312/ https://ncbi.nlm.nih.gov/pubmed/32559374 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00163 |
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