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Main implementation of the ASEP/MD method for sequential QM/MM calculations
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Jellby/ASEP-MD
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To compile, add the appropriate flags in the Makefile.cfg file. Some predefined, but not fully tested, cases are available. Run "make" to build. Run "make install", binaries and test scripts will be placed in a directory named "bin". Run "make clean" to remove created files (optional). You may need to run "make" more than once in some cases. Contact: Ignacio Fdez. Galván ([email protected])
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Main implementation of the ASEP/MD method for sequential QM/MM calculations
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