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59.1 Chemshell

The Chemshell computational chemistry environment (http://www.chemshell.org) offers an interface to many well known force field software (CHARMM, GROMOS, GULP,...). The program supports several geometry optimization algorithms; a molecular dynamics driver for $NVE$, $NVT$ and $NPT$ ensembles; Monte Carlo; and many other utilities.

The Chemshell Manual can be found at the following website:

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

Instructions on the use of Molpro are available therein. Also concerning the Chemshell environment, a free Graphical User Interface (GUI) has been released. The CCP1GUI facilitates the input for hybrid calculations, allows visualisation of molecular structures and includes molecule editing tools:

http://www.cse.scitech.ac.uk/ccg/software/ccp1gui/


molpro@molpro.net 2018-07-17