Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program

TL;DR

This paper presents an implementation of the polarized continuum model (PCM) interface with semi-empirical methods in GAMESS, enhancing solvation modeling for large molecules with improved efficiency and convergence.

Contribution

It introduces a PCM interface with semi-empirical methods in GAMESS, including energy gradients and parallelization, improving computational speed and SCF convergence for large biomolecules.

Findings

Speedup of up to six times for large molecules using 16 cores

Significant improvement in SCF convergence for proteins in PCM

Successful implementation of energy gradients and parallelization

Abstract

An interface between semi-empirical methods and the polarized continuum model (PCM) of solvation successfully implemented into GAMESS following the approach by Chudinov et al (Chem. Phys. 1992, 160, 41). The interface includes energy gradients and is parallelized. For large molecules such as ubiquitin a reasonable speedup (up to a factor of six) is observed for up to 16 cores. The SCF convergence is greatly improved by PCM for proteins compared to the gas phase.