Computational Chemistry Software
PCMODEL: Version 9.3. Full scale molecular modeling featuring easy input of 3-D structures, a large palette of atom types including cations, anions and radicals, and many predefined small rings, amino acids and sugars. Site licenses and multi copy discounts available.
● OpenGL graphics engine
● Force Fields: MMX, MM3, MMFF94, Amber, Oplsaa
● Interface to Gaussian, Gamess, PQS, ADF, Hondo, Turbomol, Ampac, Mopac,and Q-Chem
● Conformational Searching: Stochastic, Monte Carlo, Low-Mode Frequency, Molecular Dynamics and Grid Search methods.
● File Types: PCM, MM3, Macromodel, Sybyl, PDB, SDF, Gaussian, Gamess, Mopac/Ampac, Jaguar, PQS, Hondo, ADF, Turbomole, Q-Chem, MDL,Chem3D, Tinker, CSD and Smiles.
● Graphics Files: PovRay, Jpeg, BMP, Pict, Postscript
● Movies: Gaussian IRC, Molecular Dynamics in Avi and QuickTime formats.
● Builders: Peptides, Carbohydrates, Nucleic Acids, Polymers.
● Analyze: Surface Area, Volumes, Nmr coupling constants.
$ 600 list , $ 400 academic. Updates
50% of list. Unlimited academic site license: $ 3500
Orbdraw: Version 3.0. Display molecular orbitals and electron densities as contours or solid surfaces, map orbitals or charges onto density surface. Supports Gaussian, Gamess, Hondo, Jaguar, Mopac, Ampac and Q-Chem. Images can be rotated in 3D, printed and saved in PovRay or Jpeg format and converted into movies.
Price: $ 200
Vibrate: Version 3.0. Visualize normal vibrational modes. Reads Mopac, Gaussian 92, Gaussian 94/98, Hondo, Jaguar, Gamess, ADF, Turbomole, Q-Chem and PCMODEL output files and animates the display of the selected normal modes. Up to four normal modes can be displayed at one time Structures can be rotated and vector pictures can be printed. Animated images can be viewed in Stick, Tubes, Ball and Stick and CPK representations and output to PovRay or Jpeg images or converted to movies.
GMMX: Stochasitic conformational searching in Cartesian and dihedral space. This is a batch version of the routines in Pcmodel and is designed for large scale conformational searching with a minimum of overhead. Gmmx supports all the force fields supported by Pcmodel.
Prices: $ 600 list , $ 400 academic. Updates 50% of list. Unlimited academic site license: $ 3500
Available For: Windows 2000,XP and 7
Macintosh OS X
Linux (Unix upon
SERENA SOFTWARE Kevin E. Gilbert
Web Site: http://www.serenasoft.com