From 709200b353f4301f6512c39414e79b44a99e3532 Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Sat, 25 Aug 2018 18:08:50 +0000 Subject: New port: science/gabedit: Graphical user interface for several chemistry software packages --- science/gabedit/pkg-descr | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) create mode 100644 science/gabedit/pkg-descr (limited to 'science/gabedit/pkg-descr') diff --git a/science/gabedit/pkg-descr b/science/gabedit/pkg-descr new file mode 100644 index 000000000000..29c97cd874d9 --- /dev/null +++ b/science/gabedit/pkg-descr @@ -0,0 +1,18 @@ +Gabedit is a Graphical User Interface for FireFly (PC-Gamess), Gamess-US, +Gaussian, Molcas, Molpro, MPQC, NWChem, OpenMopac, Orca, PSI4 and Q-Chem +computational chemistry packages. + +Features: +* Gabedit makes using Computational Chemistry Packages (CCP) simple and + straightforward . +* Sketch in molecules using its advanced 3D Structure Builder, or load in + molecules from standard files. +* Set up and submit CCP jobs right from the interface, and monitor their + progress as they run. +* Examine calculation results graphically via state-of-the-art visualization + features: display molecular orbitals and other surfaces, view spectra, animate + normal modes, geometry optimizations and reaction paths. +* Molecular Dynamics using Amber 99 molecular mechanics or Semi-Empirical + potentials. + +WWW: https://sourceforge.net/projects/gabedit/ -- cgit v1.2.3