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ChemShell


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OS: Linux

Methods: DFT, MM

Methods: MD, geometry optimizer


ChemShell is a computational chemistry environment, based on the Tcl interpreter. While it supports standard quantum chemical or force field calculations, its main strength lies in hybrid QM/MM calculations. The concept is to leave the time-consuming energy evaluation to external specialised codes, while ChemShell takes over the communication and data handling. Summary of Capabilities

Interfaces to a variety of QM and MM codes, including
o GAMESS-UK
o MNDO
o TURBOMOLE
o GAUSSIAN
o Molpro
o Orca
o NWChem
o DMol3
o DL_POLY
o CHARMM
o GULP
o GROMOS

The above codes can be used in hybrid QM/MM coupling using an additive scheme. The coupling models implemented in ChemShell include
o Mechanical Embedding
o Electrostatic Embedding
o Solid-state embedding scheme using shell model potentials (GAMESS-UK + GULP)

A range of geometry optimisers for finding minima and transition states, including a linear-scaling delocalised coordinate algorithm

MD driver, incorporating NVE, NVT, NPT, and MC integration, rigid body motion (quaternions), distance and other constraints (SHAKE)

Utilities
o Internal coordinate definition and manipulation
o Mapping of potential energy surfaces
o Finite difference vibrational frequencies
o Restraints for umbrella sampling and complex potential energy surface scans
o Evaluation of ESP and RESP charges from some QM codes that do not support this
o Foreign file format input/output via BABEL
o Molecular and data visualisation (CCP1 GUI)


Link: http://www.cse.scitech.ac.uk/ccg/software/chemshell/


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