This is the official repository for CAST (Conformational Analysis and Search Tool).
The main feature of CAST is the calculation of energies and gradients of molecular systems from several energy interfaces. Those energies and gradients then are used for different tasks. Those tasks include local and global optimization (by Monte Carlo or TabuSearch), molecular dynamics simulations (MD) and based on them calculation of Entropies and Free Energie differences (FEP for alchemical transformations and Umbrella Sampling for geometrical transformations). Further features of CAST include searching for reaction paths (e. g. by NEB) or adding water shells to a given molecule. For a detailed description of all tasks see our manual. As source for energy and gradients for all tasks you can either choose one of the internal interfaces (i. e. the forcefields OPLSAA, AMBER, CHARMM and AMOEBA). Or you can use an external interface which means an external program is run and the energetic information is received from the output of this program. External programs with which CAST can communicate this way are for example the quantumchemical programs Gaussian, Psi4 and Orca or the semiempirical programs DFTB+ and Mopac (a complete list can also be found in our manual). It is also possible to choose a QM/MM interface which means that two or three of these interfaces are combined either by an additive or a subtractive QM/MM scheme.
Please look at the installation instructions here.
For first steps please look at our tutorial.
Please have a look at our contributing guidelines