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FEARCF: Graph-based software library for multidimensional free energy simulations
This thesis presents the efforts to adapt the Free Energy from Adaptive Reaction Coordinate Forces (FEARCF) method into the form of a software library, enabling it to be interfaced with other molecular dynamics (MD) software packages. There exist many methods to calculate the free energy of molecula...
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| Format: | Thesis |
| Language: | English |
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Department of Chemistry
2023
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