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Comment on ‘‘A Minimal Implementation of the AMBER–GAUSSIAN Interface for Ab Initio QM/MM-MD Simulation’’

Autor
Roberts, Benjamin P.; Seabra, G.M.; Roitberg, A.E.; Merz, Kenneth M.; Deumens, E.; Torras, J.; Trickey, S.B.
Tipus d'activitat
Article en revista
Revista
Journal of computational chemistry
Data de publicació
2012-07-15
Volum
33
Número
19
Pàgina inicial
1643
Pàgina final
1644
DOI
https://doi.org/10.1002/jcc.23003 Obrir en finestra nova
Projecte finançador
MAT2009-09138
URL
http://onlinelibrary.wiley.com/doi/10.1002/jcc.23003/abstract Obrir en finestra nova
Resum
We comment upon the recent critique of use of the Program for User Package Interfacing and Linking (PUPIL) system for linking AMBER and GAUSSIAN in a multiscale quantum mechanical/ molecular mechanics (QM/MM) simulation (Okamoto et al., J. Comput. Chem. 2011, 32, 932). Specifically, their method for computing forces on the MM particles from the QM region via the GAUSSIAN-03 electrical field was already implemented in PUPIL version 1.3, publicly available beginning December 2009. Some other doubt...
Grup de recerca
CRnE - Centre de Recerca en Ciència i Enginyeria Multiescala de Barcelona
IMEM-BRT- Innovation in Materials and Molecular Engineering - Biomaterials for Regenerative Therapies

Participants

  • Roberts, Benjamin P.  (autor)
  • Seabra, Gustavo M.  (autor)
  • Roitberg, Adrian E.  (autor)
  • Merz, Kenneth M.  (autor)
  • Deumens, Erik  (autor)
  • Torras Costa, Juan  (autor)
  • Trickey, Samuel  (autor)