XChemEdit

XChemEdit is a multipurpose graphics package; it can draw and edit three-dimensional chemical structures, serve as a graphical interface to the GAUSSIAN, JAGUAR, MOPAC, BOSS, MCPRO and popular quantum mechanics programs, display molecular orbitals and electron densities, animate vibrational modes, compute thermochemical properties, manipulate a variety of common document formats such as Encapsulated PostScript (EPS) and FrameMaker, and generate graphics for publications. Chemical structures are constructed by importing atomic coordinates from common chemistry file formats such as Cartesian and PDB, or by using templates predefined in the program. Molecules can be represented in several alternative forms such as wire-frame, spoke, ball and stick, space-filling, and van der Waals and viewed in mono or stereo mode.

Notes

In order to avoid a lot of errors anoying the prompt is more convenient to send whole stderr directly to /dev/null:

XChemEdit >& /dev/null &

Links

It is not more longer supported and the informations are very scarce.

Distribution

Formats

     Valid formats are as listed below.
       qm_boss     (BOSS Z-matrix for QM/MM calcs),
       boss        (BOSS Z-matrix),
       solv_boss   (BOSS Z-matrix for solvent),
       qm_mcpro    (MCPRO Z-matrix for QM/MM calcs),
       mcpro       (MCPRO Z-matrix),
       gauss       (GAUSSIAN Z-matrix),
       jaguar      (JAGUAR Z-matrix),
       mopac       (MOPAC Z-matrix),
       xyz         (Cartesian coordinates),
       pdb         (Protein DataBase format),
       mmodel      (MacroModel),
       mdl         (MDL MOL or SD format),
       mind        (Mindtool (WL Jorgensen)),
       pepz        (PEPZ (WL Jorgensen)),
       mol         (Tripos Sybyl MOL),
       mol2        (Tripos Sybyl MOL2)