parm_at_Frosst
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File List for parm_at_Frosst Directory

  • parm_Frosst_note.pdf [321kB] : Note about the history and the content of the parm@Frosst FF.
  • mmff94_am1bcc_atypes.txt [101kB] : The MMFF94 set AM1-BCC atom types. One type per line. This exactly matches the atom ordering found in the mmff94.sdf file.
  • parm_Frosst.frcmod [151kB] : The typing rules in PATTY format. The AMBER FF parameters specific to small bioorganic.
  • parm_Frosst.pcp [6kB] : The typing rules in PATTY format. The AMBER FF parameters specific to small bioorganic.
  • zinc.sdf [20500kB] : ZINC set: three dimensional structures in the MDL SD format from a subset of the ZINC dataset.
  • zinc_p_f_types.txt [622kB] : The ZINC set parm@Frosst atom types. One type per line. This exactly matches the atom ordering found in the zinc.sdf file.
  • zinc_am1bcc_atypes.txt [1275kB] : The ZINC set AM1-BCC atom types. One type per line. This exactly matches the atom ordering found in the zinc.sdf file.
  • zinc_am1bcc_btypes.txt [449kB] : The ZINC set AM1-BCC bond types. One type per line. This exactly matches the bond list found in the zinc.sdf file.
  • mmff94.sdf [1628kB] : MMFF94 validation : three dimensional structures in the MDL SD format.
  • mmff94_p_f_types.txt [48kB] : The parm@Frosst atom types of MMFF94 set. One type per line. This exactly match the atom ordering found in the mmff94.sdf file.
Modified: Thu Nov 17 20:10:55 2011 GMT
Page accessed 2846 times since Fri Nov 18 03:03:29 2011 GMT