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Complete molecular model builder, conformational searching, interface to Gaussian, Gamess, TurboMole, Ampac, Mopac and more. Comes with MMX, MM3 and MMFF94 force fields.

PCMODEL Version 7 is a complete molecular modeling package for your personal computer or workstation. It is designed and built by research chemists for research chemists to be powerful, versatile and, most of all, easy to use. Within the menu driven structure input mode, PCMODEL allows you to draw structures as you would on paper, substitute, move, and delete atoms, and fix atoms and distances in space. Using a build command you can grow structures with complete control of stereochemistry. The substructure functions allow you to create a library of commonly used substructures to add to your structure in any orientation. Up to 32 named substructures can be created, moved, docked and rotated on screen, all with simple mouse command.

New features in version 7 include support for different force fields with the MMX, MM3 and MMFF94 force fields currently supported. The computational portion of the code has been completely rewritten which allows the use of more modern minimizers and includes both first and second derivative methods. The conformational searching routines from GMMX have been incorporated to allow for conformational searching on up to four rings and fifty rotatable bonds at one time. Various comparison methods are available and the output structures can be queried for distances, angles, dihedrals and coupling constants. The atom limit has been increased to 2500 atoms and support for reading and writing PDB files has been added. Support for Gaussian has been increased and a movie player has been added to replay the structures in a multiple structure file.

Current Version:   7

License Type:   Commercial

Home Site:

Source Code Availability:   Yes

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   ??
  • Other Packages:   No

Targeted Platforms:

Windows 95/98/NT, Linux/Intel (RedHat), SGI IRIX

Software/Hardware Requirements:


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