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File List
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parm_Frosst_not...,
mmff94_am1bcc_a...,
parm_Frosst.frcmod,
parm_Frosst.pcp,
zinc.sdf,
zinc_p_f_types.txt,
zinc_am1bcc_aty...,
zinc_am1bcc_bty...,
mmff94.sdf,
mmff94_p_f_type...,
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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.
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