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.
● Docking,
Batch,
and
Prices:
$ 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.
Price: $200.
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
request)
SERENA SOFTWARE
Kevin
E. Gilbert
Telephone:
(812)-340-1143
Web Site: http://www.serenasoft.com