Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calculations of biomolecules. It works by adding a harmonic boost potential to smooth the potential energy surface and reduce system energy barriers. http://miao.compbio.ku.edu/GaMD/
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Code Audit and Test upon completion of dual-boost functionality #10
Once the implementation of the dual-boost functionality is complete, we will need to audit and test the total and dihedral boosts alone again, since the algorithm will be being modified for the dual-boost implementation. Our testing pipeline and unit tests should help with the testing portion.
Once the implementation of the dual-boost functionality is complete, we will need to audit and test the total and dihedral boosts alone again, since the algorithm will be being modified for the dual-boost implementation. Our testing pipeline and unit tests should help with the testing portion.