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LICHEM: A QM/MM Program for Simulations with Multipolar and Polarizable Force Fields
We introduce an initial implementation of the LICHEM software package. LICHEM can interface with Gaussian, PSI4, NWChem, TINKER, and TINKER–HP to enable QM/MM calculations using multipolar/polarizable force fields. LICHEM extracts forces and energies from unmodified QM and MM software packages to pe...
Gorde:
| Argitaratua izan da: | J Comput Chem |
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| Egile Nagusiak: | , , , , , |
| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2016
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4808410/ https://ncbi.nlm.nih.gov/pubmed/26781073 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24295 |
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