Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

Casper Steinmann,Anders S Christensen,Jan H Jensen,Kristoffer L Blædel

doi:10.1371/journal.pone.0067725

Casper Steinmann, Anders S Christensen + Show 2 more

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https://doi.org/10.1371/journal.pone.0067725

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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.

Highlights

Continuum solvation models such as the polarized continuum model (PCM) [1] and the conductor-like screening model (COSMO) [2] offers a computational efficient model of solvation for molecules treated with electronic structure methods
This paper describes the implementation of an interface between the conductor-PCM (C-PCM) model [2,3,4] and the NDDO-based semi-empirical methods implemented in GAMESS [5] (MNDO [6], AM1 [7], and PM3 [8])
There has been several different implementations of semi-empirical/PCM interfaces [2,9,10,11,12] and this work follows the implementation proposed by Chudinov et al

Summary

Introduction

Continuum solvation models such as the polarized continuum model (PCM) [1] and the conductor-like screening model (COSMO) [2] offers a computational efficient model of solvation for molecules treated with electronic structure methods. This paper describes the implementation of an interface between the conductor-PCM (C-PCM) model [2,3,4] and the NDDO-based semi-empirical methods implemented in GAMESS [5] (MNDO [6], AM1 [7], and PM3 [8]). There has been several different implementations of semi-empirical/PCM interfaces [2,9,10,11,12] and this work follows the implementation proposed by Chudinov et al [9] we implement the corresponding energygradient terms and both the energy and gradient terms are parallelized and tested on relatively large systems such as the protein ubiquitin. 1) We review the relevant expressions for the semi-empirical/PCM interface. This paper is organized as follows. 1) We review the relevant expressions for the semi-empirical/PCM interface. 2) We present results of solvation free energies and compare them to previous results. 3) We test the numerical stability for geometry optimizations and vibrational analyses. 4) We present timings and parallelization speed-ups for protein-sized systems. 5) We summarize our findings and provide possible ideas for future improvements

Background and Theory

Methods

Results and Discussion

Conclusions