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:

• J. Chem. Phys. 147, 244105 (2017)
• Int. J. High Perform. Comput. Appl, 31, 499 (2016)

Authors (Alphabetic Order):

• Jonas Feldt
• Ricardo A. Mata
• Sebastião Miranda
• Frederico Pratas
• Nuno Roma
• Pedro Tomás