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  • arbd2/feat/pybind
  • dev-arbd2
  • ext_FT_rbtype
  • main default protected
  • rigidbody
  • may24-beta
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Created with Raphaël 2.2.016May21Mar11Nov17Apr16Feb1482Dec23Nov73231Oct21Jun8May75430Apr2726251612Mar5Feb46Jan30Dec1Sep11Aug31Jul23Jun2221Jan25Nov29Oct30Sep3Jul31May25Apr241821Mar206Nov30Oct6Sep10May9826Apr18Jan17321Aug428Jun13922May1210924Feb23222028Jan24616Dec1029Nov2311109828Oct2723191716126527Sep19Jul157530Jun24221317May111029Apr282131Mar2412Feb4228Jan27262220198765411Dec1020Nov17131163Add bitmask, ParticlePatch boilerplate code, testsUpdateUpdated test case, some docschatgpt docs --- unsettlingly goodprogress with files addedprogressInitial arbd2 commitUpdate READMEImproved fetching energy so it will be exactly synced with coordinatesRemove unused force array; calculate RB attached particle energies on correct stepsCompute PMF grid mean values only once for faster startupAdd CMake code to determine cuda architectureFix indexing errors for bondAngle and restraint potentials when replicas are usedLaunch group site kernels with correct number of blocksMerge branch 'feat/bondangle'Various fixesAdd DEBUG CMake flagMacro USE_BOOST for boost::unordered_map rather than std::map for configuring productPotentialAdded support for replicas to productPotentialVarious bugfixesFixed bug in product potential's apply_dihedral_forceAdded 4-particle vecangle potential; untested, and configuration.cpp still needs to build the potential dictionary using type,filename tuples as keysChanged name to product potentialInitial implementation of crossPotentialChanged BondAngle to be the product of the energy of potentials applied to the central bond and two angles formed by four particlesInitial implementation of BondAngle potentials (energy is product of angle and bond potentials)Merge remote-tracking branch 'origin/master' into HEADProtect CMake '-O2 -> -O3' conversion; fix NVTXMove CMakeLists.txt to project rootFix typo 'currRB --> currPart' in commit 05ba865Add NVTXMove common.h to namd_common.h to avoid confusionMerge branch 'feat/cmake'Fix CMake optimization levelsAdd debug and other options to CMake fileFix indentation for CMakeMerge branch 'feat/cmake'Initial port to CMake build systemUse constexpr in a few instances instead of #defineFix crashes caused by unneccesary updateParticleList call prior to RB attached particle update and improper initialization of atomic indicies for RB attached particles