openmmtools:包含电池的工具包，用于GPU加速的OpenMM分子模拟引擎 （239个子文件） 
make.bat 815B run_test.bat 88B bld.bat 51B references.bib 1KB setup.cfg 592B trpzip2.crd 787KB complex-minimized.crd 93KB complex.crd 93KB receptor-minimized.crd 93KB receptor.crd 93KB alanine-dipeptide.crd 81KB methanol-box.crd 27KB watbox216.crd 23KB alanine-dipeptide.crd 814B ligand.crd 668B ligand-minimized.crd 668B viologen.frcmod 702B cb7_am1-bcc.frcmod 333B CB7.frcmod 293B benzene.frcmod 200B ligand.frcmod 178B b2_am1-bcc.frcmod 67B .gitignore 1KB setup.leap.in 923B setup.leap.in 904B setup.leap.in 772B setup.leap.in 721B setup.leap.in 453B setup.leap.in 433B testenergy.sander.in 196B leap.in 140B min.sander.in 123B MANIFEST.in 118B inpcrd 1.64MB complex-explicit.inpcrd 512KB inpcrd 486KB solvent.inpcrd 222KB complex-explicit.inpcrd 160KB complex.inpcrd 7KB complex-vacuum.inpcrd 7KB complex-vacuum.inpcrd 6KB receptor.inpcrd 5KB receptor.inpcrd 5KB ligand.inpcrd 2KB vacuum.inpcrd 2KB ligand.inpcrd 1KB complex.inpcrd 1001B solvent.inpcrd 563B receptor.inpcrd 453B
logo.jpg 15KB LICENSE 1KB leap.log 26KB leap.log 18KB leap.log 16KB leap.log 9KB leap.log 8KB Makefile 608B CODE_OF_CONDUCT.md 3KB README.md 3KB README.md 3KB CONTRIBUTING.md 2KB README.md 864B README.md 748B PULL_REQUEST_TEMPLATE.md 507B README.md 373B README.md 140B README.md 135B README.md 112B README.md 103B README.md 103B README.md 0B mdinfo 401B cb7_tripos.mol2 14KB CB7.tripos.mol2 13KB CB7.tripos.mol2 13KB CB7.gaff.mol2 13KB cb7_am1-bcc.mol2 13KB viologen.gaff.mol2 6KB viologen.tripos.mol2 6KB viologen.tripos.mol2 6KB b2_tripos.mol2 3KB b2_am1-bcc.mol2 3KB ligand.mol2 2KB ligand.tripos.mol2 2KB benzene.gaff.mol2 1KB ligand-min.sander.out 194KB receptor-min.sander.out 194KB complex-min.sander.out 194KB ligand-testenergy.sander.out 7KB complex-testenergy.sander.out 7KB receptor-testenergy.sander.out 7KB setup.leap.out 4KB 1yi6-pdbfixer.pdb 4.37MB 1yi6-minimized.pdb 4.37MB 1AP4_14_wat.pdb 1.93MB system.pdb 1.82MB minimized_dna_dodecamer.pdb 1.05MB complex-explicit.pdb 972KB 1yi6-pdbfixer.pdb 350KB 1yi6-minimized.pdb 350KB共 239 条
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