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Project Summary

Potential Energy Surface Tools

Potential Energy Surface Tools is designed to facilitate molecular statics calculations with support for a number of MD packages.

The most fundamental capabilities are:

Relaxation using steepest descent, quickmin, conjugate gradient or L-BFGS.

Minimum energy pathway (MEP) convergence using the nudged elastic band method

Single ended transition searches using the relaxation and translation method.

PESTO offers levels of support for LAMMPS (recommended), DLPOLY and LBOMD.


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2 Other

30 Day Summary

Dec 20 2014 — Jan 19 2015

12 Month Summary

Jan 19 2014 — Jan 19 2015
  • 0 Commits
    Down -4 (100%) from previous 12 months
  • 0 Contributors
    Down -1 (100%) from previous 12 months


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