MDI

Description

The MolSSI Driver Interface (MDI) project provides a standardized API for fast, on-the-fly communication between computational chemistry codes. This greatly simplifies the process of implementing methods that require the cooperation of multiple software packages and enables developers to write a single implementation that works across many different codes. The API is sufficiently general to support a wide variety of techniques, including QM/MM, ab initio MD, machine learning, advanced sampling, and path integral MD, while also being straightforwardly extensible. Communication between codes is handled by the MDI Library, which enables tight coupling between codes using either the MPI or TCP/IP methods.

More information

• Homepage: https://github.com/MolSSI-MDI/MDI_Library

Availability

Module	NIC5	Hercules2	Dragon2	Lemaitre3	Dragon1
MDI/1.4.26-gompi-2023a			✓