A tool for calculating Free Energy Surfaces with MPI support.
Project description
Free energy surface reconstruction
The objective of this library is to generate free energy surface from temperature accelerated methods like Temperatue Acclerated Molecular Dynamics (TAMD/d-AFED), Unified Free Energy Dynamics (UFED), Temperature Accelerated Sliced Sampling (TASS) and Solute Tempered Adibatic Free energy dynamics.
Installation and Usage
Free energy calculator can be simply installed using pip
To install it run:
pip install .
To use UFEDMM in your own Python script or Jupyter notebook, import it as follows:
import fes_calculator
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