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Made scans for TI working (the rigid one relaxed does not make sense …
CMake on a single platform
#141:
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Made scans for TI working (the rigid one relaxed does not make sense …
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Add ploting of hydrogen bond lenght
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Add ploting of hydrogen bond lenght
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Probably must be also these changes
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Probably must be also these changes
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To previous commit
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To previous commit
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Added and corrected molecules for generating systems
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Added and corrected molecules for generating systems
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TI pulling is driven by constraints on atoms with desired index not t…
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TI pulling is driven by constraints on atoms with desired index not t…
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Cleaning old molecular assembly
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Cleaning old molecular assembly
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Fasten TI with paralelization of adding force_proj
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Fasten TI with paralelization of adding force_proj
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Add working TI with UFF (there are changes in UFFbuilder, because I n…
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Add working TI with UFF (there are changes in UFFbuilder, because I n…
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Fixed initialization of updateAtomsMMFFf4 for UFF
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Fixed initialization of updateAtomsMMFFf4 for UFF
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Computing of TI on surface
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Computing of TI on surface
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Whole run of TI done at one calling of run_ocl_opt
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Whole run of TI done at one calling of run_ocl_opt
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Added the cleaned debugging code for TI
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