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ChemShell provides a topology builder for the built-in DL_POLY module which avoids the need to prepare DL_POLY input (FIELD) files. In general, input takes
Molecular structures in Cartesian coordinates are stored in ChemShell using fragment objects. The examples below use the c_create command to create
The approach taken by most workers who have used ChemShell for enzyme problems has been to build the system and prepare it classically using CHARMM.
This example is contained in the file doc/tutorial/samples/pe_surface/surface_dl-find.chm in the ChemShell tutorial. A Tcl "for" loop has to be used to iterate over
19 Jul 2013 ChemShell is a modular computational chemistry package with a particular focus on hybrid quantum mechanical/molecular mechanical (QM/MM) simulations. A core set of chemical data handling modules and scripted interfaces to a large number of quantum chemistry and molecular modeling packages
ChemShell is a scriptable computational chemistry environment. 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
The above codes can be used in hybrid QM/MM coupling using an additive scheme. The coupling models implemented in ChemShell include: Mechanical Embedding; Electrostatic Embedding; Solid-state embedding scheme using shell model potentials (GAMESS-UK/NWChem + GULP). A range of geometry optimisers for
Unlike DL_POLY, GULP is not a built-in ChemShell module and it must be obtained separately from its developers. Once you have a licenced copy, you can run
In most cases the pages below correspond to a directory in the directory doc/tutorial/samples of your ChemShell distribution and the examples are provided there with a .chm suffix. In some cases it may be necessary to cut and paste samples from these pages if the example is not provided. Note, however, that some of the
There are several ways to set up a QM/MM calculation in ChemShell, but the simplest approach is to use the automatic setup provided by the hybrid module,
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