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ABINIT-MP

swMATH ID: 10528
Software Authors: Komeiji, Yuto; Inadomi, Yuichi; Nakano, Tatsuya
Description: PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules. A program package for molecular simulations of biological molecules was developed. The package, “PEACH version 4 with ABINIT-MP version 20021029”, was constructed by incorporating ABINIT-MP, a program for the fragment molecular orbital (FMO) method [{it K. Kitaura} et al., Chem. Phys. Lett. 313, 701–706 (1999)], into PEACH, a program package for classical molecular dynamics simulations (MD). A few capabilities of the package were demonstrated. First, the high parallel efficiency of FMO was demonstrated in a single point calculation of a protein. Second, FMO-MD simulations [{it Y. Komeiji}, ibid. 342–347 (2003)] of a peptide were performed with and without explicit solvent, and the simulations showed the influence of the solvent on the electronic state of the peptide.
Homepage: https://www.ncbi.nlm.nih.gov/pubmed/15185673
Keywords: program package
Related Software: PEACH; GAMESS; AutoDock; TRANSFAC; KEGG; DOCK
Cited in: 3 Publications

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