rwxrwxrwx 6b2c57631d Implement potential energy functions in Cartesian coordinates.

2018-08-07 14:06:08 -04:00

.clang-format

Version working for dihedral term.

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.clang-tidy

Version working for dihedral term.

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.gitignore

Add .gitignore file to the repository.

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CMakeLists.txt

Implement potential energy functions in Cartesian coordinates.

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coordinates.cpp

Version working for dihedral term.

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coordinates.h

Version working for dihedral term.

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coulomb.cpp

Implement potential energy functions in Cartesian coordinates.

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dihedral-metric.cpp

First step towards generic internal/cartesian coordinate support.

2018-08-06 17:10:08 -04:00

geodesic.cpp

Version working for dihedral term.

2018-07-17 17:35:22 -04:00

geodesic.h

Version working for dihedral term.

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geometry.cpp

Version working for dihedral term.

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geometry.h

Version working for dihedral term.

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geometry.py

Version working for dihedral term.

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integrator-cartesian.cpp

Implement potential energy functions in Cartesian coordinates.

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integrator-cartesian.h

Implement potential energy functions in Cartesian coordinates.

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integrator.cpp

First step towards generic internal/cartesian coordinate support.

2018-08-06 17:10:08 -04:00

integrator.h

Implement potential energy functions in Cartesian coordinates.

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potential.cpp

Implement potential energy functions in Cartesian coordinates.

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potential.h

Implement potential energy functions in Cartesian coordinates.

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run_dihedral_experiment.py

Parametrize coefficients of dihedral term from the command line.

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softcore-coulomb-metric.cpp

Implement potential energy functions in Cartesian coordinates.

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softcore.cpp

Implement potential energy functions in Cartesian coordinates.

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test-coordinates.cpp

Version working for dihedral term.

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test-geodesic.cpp

Version working for dihedral term.

2018-07-17 17:35:22 -04:00

test-geometry.cpp

Version working for dihedral term.

2018-07-17 17:35:22 -04:00

test-integrator.cpp

First step towards generic internal/cartesian coordinate support.

2018-08-06 17:10:08 -04:00

test-main.cpp

Version working for dihedral term.

2018-07-17 17:35:22 -04:00

test-potential.cpp

Implement potential energy functions in Cartesian coordinates.

2018-08-07 14:06:08 -04:00

S

Description

Numerical experiments for optimizing free energy perturbation paths via thermodynamic geometry

65 KiB

Languages

C++ 91.6%

Python 4.4%

CMake 4%