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An extensible interface for QM/MM molecular dynamics simulations with AMBER
We present an extensible interface between the AMBER molecular dynamics (MD) software package and electronic structure software packages for quantum mechanical (QM) and mixed QM and classical molecular mechanical (MM) MD simulations within both mechanical and electronic embedding schemes. With this...
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| Main Authors: | , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2013
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4063945/ https://ncbi.nlm.nih.gov/pubmed/24122798 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.23444 |
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