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.
In a Nutshell, pesto-project...
Quick Reference
Organization:
http://hg.code.sf.net/p/pesto/co...
This Project has No vulnerabilities Reported Against it
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