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PMC - Perturbative Monte Carlo package
A suite of programs developed for the simulation of molecules in solution using a hybrid QM/MM approach. The procedure is based on a fast sampling of the solvent space through first-order perturbation theory, making use of hybrid architectures (overlapped CPU and GPU computation). PMC runs with an interface to the Molpro program package.
A manual can be found currently on the development branch in doc/. Download PDF
The following publications provide detailed descriptions of the method and the implementation:
Authors (Alphabetic Order):
- Jonas Feldt
- Ricardo A. Mata
- Sebastião Miranda
- Frederico Pratas
- Nuno Roma
- Pedro Tomás
Updated