Shaking structures (SHAKE)

• Introduction.
• Ab initio structure generation (SHABLD)
• Determine freedom of a molecule (SHAALL)
• Determine distance violations (SHACOL)
• Determine local flexibility (SHARNG)
• Determine local flexibility (SHAFIX)
• Determine freedom of a molecule (SHAMUL)
• Description of the file SHALIM.LIM
• Example file SHAKE.IN
  • The SHAKE.IN record SEQUENCE
  • The SHAKE.IN record CYS-CYS
  • The SHAKE.IN record BASEPAIR
  • The SHAKE.IN record HELIX
  • The SHAKE.IN record STRAND
  • The SHAKE.IN record ACCESSIBLE
  • The SHAKE.IN record BURIED
  • The SHAKE.IN record HBOND
  • The SHAKE.IN record NOE
  • The SHAKE.IN record DIST
• Hidden options
  • Producing pseudo NOEs