An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

In this work, we introduce an algorithm to compute the derivatives of physical observables along the constrained subspace when flexible constraints are imposed on the system (i.e., constraints in which the constrained coordinates are fixed to configuration-dependent values). The presented scheme is...

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Detalles Bibliográficos
Autores principales: Echenique, Pablo, Cavasotto, Claudio N., De Marco, Monica, Garca-Risueño, Pablo, Alonso, J.L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Public Library of Science 2011
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3171457/
https://www.ncbi.nlm.nih.gov/pubmed/21931757
http://dx.doi.org/10.1371/journal.pone.0024563

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3171457/
https://www.ncbi.nlm.nih.gov/pubmed/21931757
http://dx.doi.org/10.1371/journal.pone.0024563

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