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The GROMOS Biomolecular Simulation Program Package
Abstract
We present the newest version of the GROningen MOlecular Simulation program package, GROMOS96. GROMOS96 has been developed for the dynamic modelling of (bio)molecules using the methods of molecular dynamics, stochastic dynamics, and energy minimization as well as the path-integral formalism. An overview of its functionality is given, highlighting methodology not present in the last major release, GROMOS87. The organization of the code is outlined, and reliability, testing, and efficiency issues involved in the design of this large (73 000 lines of FORTRAN77 code) and complex package are discussed. Finally, we present two applications illustrating new functionality: local elevation simulation and molecular dynamics in four spatial dimensions.
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Citations
Cited by
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How Water’s Properties Are Encoded in Its Molecular Structure and Energies
Brini, E., Fennell, C. J., Fernandez-Serra, M., Hribar-Lee, B., Lukšič, M., & Dill, K. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00259 · Cited by 518
Metadata
- Authors
- Scott, W. R. P., Hünenberger, P. H., Tironi, I. G., Mark, A. E., Billeter, S. R., Fennen, J., Torda, A. E., Huber, T., Krüger, P., & van Gunsteren, W. F.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-04-24
- Volume
- 103
- Issue
- 19
- Pages
- 3596-3607
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2033906450
- Cited by
- 1,485
- References
- 0
- FWCI
- 9.68
- Type
- journal article
- Language
- en
- Open access
- closed
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- Scott, W. R. P., Hünenberger, P. H., Tironi, I. G., Mark, A. E., Billeter, S. R., Fennen, J., Torda, A. E., Huber, T., Krüger, P., & van Gunsteren, W. F. (1999). The GROMOS Biomolecular Simulation Program Package. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp984217f
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