New forcefield framework #1370
New forcefield framework #1370
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https://github.com/PatWie/CppNumericalSolvers/tree/master/include/cppoptlib Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Minimize molecules using an MD-inspired minimizer: FLAME = "Structural Relaxation Made Simple" Phys Rev Lett 97, 170201 (2006). DOI: 10.1103/PhysRevLett.97.170201 Not sure about masses - paper implies that it sets all to 1.0 amu? Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com> Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com> Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
…ew-forcefield-framework Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
…ew-forcefield-framework Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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CodeQL found more than 10 potential problems in the proposed changes. Check the Files changed tab for more details.
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Also implement frozen atoms / coordinates in the molecule class Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
Signed-off-by: Geoff Hutchison <geoff.hutchison@gmail.com>
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Here are the build results |
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Here are the build results |
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