openseekr:OpenSEEKR是SEEKR开源脚本和工具套件的扩展，旨在使研究人员能够结合分子动力学，布朗动力学和里程碑...
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2021-03-27
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openseekr-master.zip （67个子文件） 
openseekr-master bin 
bd.py 32KB seekr.py 873B dig_deeper.py 11KB test_trypsin.py 7KB test_trypsin_umbrella.py 4KB PREP_SCRIPT_TEMPLATE 8KB amber.py 6KB milestones.py 9KB umbrella.py 8KB fwd_rev.py 19KB filetree.py 6KB min_equil.py 1KB test_trypsin_rev.py 5KB adv_template.py 13KB building.py 8KB psfmerge.py 9KB test_trypsin_fwd.py 6KB apbs.py 12KB pdb2.py 50KB apbs_input.template 1KB base.py 8KB modify.py 8KB test 1cbj.pqr 296KB 1cbj.in 495B test_tiny.pdb 1KB 1cbj.pqrxml 984KB input.pdb 580KB README 2KB plugin FindOpenCL.cmake 3KB openmmapi include internal SeekrForceImpl.h 4KB oldSeekrForceImpl.h 4KB windowsExportSeekr.h 2KB SeekrForce.h 6KB SeekrKernels.h 4KB src SeekrForceImpl.cpp 4KB SeekrForce.cpp 7KB serialization tests TestSerializationSeekrForce.cpp 5KB
CMakeLists.txt 572B include SeekrForceProxy.h 3KB src SeekrSerializationProxyRegistration.cpp 3KB SeekrForceProxy.cpp 7KB python seekrplugin.i 2KB setup.py 1KB CMakeLists.txt 946B platforms cuda EncodeCUDAFiles.cmake 2KB tests TestCudaSeekrForce.cpp 6KB CMakeLists.txt 1023B include CudaSeekrKernelFactory.h 3KB src CudaSeekrKernelSources.h.in 3KB CudaSeekrKernelFactory.cpp 4KB CudaSeekrKernels.cpp 17KB kernels seekrForce.cu 7KB vectorOps.cu 14KB CudaSeekrKernelSources.cpp.in 2KB CudaSeekrKernels.h 6KB CMakeLists.txt 3KB reference tests TestReferenceSeekrForce.cpp 6KB CMakeLists.txt 570B include ReferenceSeekrKernelFactory.h 3KB src ReferenceSeekrKernels.h 4KB ReferenceSeekrKernels.cpp 8KB ReferenceSeekrKernelFactory.cpp 4KB CMakeLists.txt 2KB CMakeLists.txt 4KB README.md 7KB doc manual.txt 37B todo.txt 503B资源评论
