Fine-tuning thermostats for coarse-grained simulations
Resumen:
When performing MD simulations, several aspects must be considered, forcefield of preference and solvent model in first place, but also when designing a protocol, among another relevant choices, the one of which thermostat to use, given the relevance of temperature control, specially if we want to reproduce melting temperatures.
| 2024 | |
| Agencia Nacional de Investigación e Innovación | |
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Molecular Dynamics Thermostats Melting Temperature Ciencias Naturales y Exactas Ciencias Químicas Físico-Química, Ciencia de los Polímeros, Electroquímica |
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| Inglés | |
| Institut Pasteur de Montevideo | |
| IPMON en REDI | |
| https://hdl.handle.net/20.500.12381/3621 | |
| Acceso abierto | |
| Reconocimiento-NoComercial-SinObraDerivada 4.0 Internacional. (CC BY-NC-ND) |
| Sumario: | When performing MD simulations, several aspects must be considered, forcefield of preference and solvent model in first place, but also when designing a protocol, among another relevant choices, the one of which thermostat to use, given the relevance of temperature control, specially if we want to reproduce melting temperatures. |
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