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Abstract

image Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian).

It is a GUI for FMO (Fragment MO) calculation. Selected features include:
(1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.
(2) Manual fragmentation for the non-peptide pieces if needed.
(3) Protonation and geometry refinement (using TINKER of WinGamess).
(4) Easy wave function and basis set selection.
(5) Multilayer input support.
(6) FMO result visualization (PIEDA).

Facio Website: http://www1.bbiq.jp/zzzfelis/Facio.html

Credits

Masahiko Suenaga, Ph.D.
Department of Chemistry,
Graduate School of Sciences,
Kyushu University, Japan

References

M. Suenaga, J., "Facio: New Computational Chemistry Environment for PC GAMESS ," Comput. Chem. Jpn., Vol. 4, No. 1 pp. 25-32 (2005)
M. Suenaga, J., "Development of GUI for GAMESS / FMO Calculation," Comput. Chem. Jpn., Vol. 7, No. 1 pp. 33-53 (2008)

Cite this work

Researchers should cite this work as follows:

  • Masahiko Suenaga (2008), "Facio," http://nanohub.org/resources/4628.

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