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Long-timescale dynamics: aKMC, NEB, parallel replica
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XTB_API_CALL :
xtb.h
XTB_API_ENTRY :
xtb.h
XTB_API_SUFFIX__VERSION_2_0_0 :
xtb.h
XTB_API_VERSION :
xtb.h
xtb_checkEnvironment() :
xtb.h
xtb_copyResults() :
xtb.h
xtb_cpcmx_calc() :
xtb.h
xtb_delCalculator() :
xtb.h
xtb_delEnvironment() :
xtb.h
xtb_delete :
xtb.h
xtb_delMolecule() :
xtb.h
xtb_delResults() :
xtb.h
xtb_getAPIVersion() :
xtb.h
xtb_getBondOrders() :
xtb.h
xtb_getCharges() :
xtb.h
xtb_getDipole() :
xtb.h
xtb_getEnergy() :
xtb.h
xtb_getError() :
xtb.h
xtb_getGradient() :
xtb.h
xtb_getNao() :
xtb.h
xtb_getOrbitalCoefficients() :
xtb.h
xtb_getOrbitalEigenvalues() :
xtb.h
xtb_getOrbitalOccupations() :
xtb.h
xtb_getPCGradient() :
xtb.h
xtb_getSolvationEnergy() :
xtb.h
xtb_getVirial() :
xtb.h
xtb_hessian() :
xtb.h
xtb_loadGFN0xTB() :
xtb.h
xtb_loadGFN1xTB() :
xtb.h
xtb_loadGFN2xTB() :
xtb.h
xtb_loadGFNFF() :
xtb.h
xtb_newCalculator() :
xtb.h
xtb_newEnvironment() :
xtb.h
xtb_newMolecule() :
xtb.h
xtb_newResults() :
xtb.h
xtb_releaseExternalCharges() :
xtb.h
xtb_releaseOutput() :
xtb.h
xtb_releaseSolvent() :
xtb.h
xtb_setAccuracy() :
xtb.h
xtb_setElectronicTemp() :
xtb.h
xtb_setExternalCharges() :
xtb.h
xtb_setMaxIter() :
xtb.h
xtb_setOutput() :
xtb.h
xtb_setSolvent() :
xtb.h
xtb_setVerbosity() :
xtb.h
xtb_showEnvironment() :
xtb.h
xtb_singlepoint() :
xtb.h
xtb_TCalculator :
xtb.h
xtb_TEnvironment :
xtb.h
xtb_TMolecule :
xtb.h
xtb_TResults :
xtb.h
xtb_updateMolecule() :
xtb.h
XTB_VERBOSITY_FULL :
xtb.h
XTB_VERBOSITY_MINIMAL :
xtb.h
XTB_VERBOSITY_MUTED :
xtb.h
XTB_VERSION_6_3_0 :
xtb.h
XTB_VERSION_6_3_1 :
xtb.h
XTB_VERSION_6_3_2 :
xtb.h
XTB_VERSION_6_3_3 :
xtb.h
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