#=============================================================================== # FILENAME: MM2.SITE_PARAMETERS # PURPOSE: LIST OF SITE OPTIMIZED MM2 PARAMETERS. VALUES IN THIS FILE TAKE # PRECEDENCE OVER THE DEFAULT PARAMETERS IN MM2.BUILTIN_PARAMETERS. # FORMAT: ANY LINE THAT BEGINS WITH AN OCTOTHORPE (#) IS A COMMENT AND IS # IGNORED. ANY BLANK LINE IS IGNORED. EACH PARAMETER SECTION IS OF # THE FORM: # NUMBER OF PARAMETERS IN SECTION # FIRST SECTION PARAMETER # ... # NTH SECTION PARAMETER # THE FORMAT OF EACH PARAMETER IN EACH SECTION IS CONSTANT WITHIN A # A SECTION, BUT VARIES ACROSS EACH SECTION. SEE THE EXISTING PARAMETERS # IN EACH SECTION FOR DETAILS AND MAINTAIN THAT FORMAT. # THE SECTIONS MUST BE IN THE FOLLOWING ORDER: # TORSION NORMAL # TORSION 4RING # BOND # ANGLE NORMAL # ANGLE 4RING # ANGLE 3RING # OUT OF PLANE # LAST MODIFICATION: 14 APRIL 1992 MVG (PUBLIC RELEASE SAMPLE VERSION) #=============================================================================== # TORSION PARAMETERS, NORMAL ENVIRONMENT. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3-ATOM4 V1 V2 V3 15 2-37-41-2 0.0 8.3 -0.8 2-37-41-20 0.0 0.0 0.25 2-2-37-41 0.0 10.0 0.0 2-2-41-37 0.0 8.3 -0.8 37-41-2-5 -0.46 2.7 0.7 5-2-37-41 0.0 10.0 0.0 20-41-37-20 0.0 10.0 0.0 1-2-41-20 0.0 10.0 0.0 1-2-41-37 0.0 9.0 0.0 2-41-37-20 0.0 10.0 0.0 2-37-2-41 0.00 10.0 0.0 2-41-2-37 0.00 8.3 -0.8 37-2-2-41 0.0 15.0 0.0 37-2-41-20 0.0 0.0 0.25 41-2-37-20 0.0 10.0 0.0 # TORSION PARAMETERS, 4 MEMBERED RING ENVIRONMENT. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3-ATOM4 V1 V2 V3 0 # BOND PARAMETERS. # PARAMETER FORMAT: ATOM1-ATOM2 S L0 BMOM SLPS SLPT 1 37-41 10.0 1.233 -0.3 5.44 0.196 # ANGLE PARAMETERS, NORMAL ENVIRONMENT. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3 B T 6 2-37-41 0.43 106.0 41-37-20 0.35 123.5 37-41-2 0.77 112.0 37-41-20 0.35 122.5 1-2-41 0.45 116.0 37-2-41 0.50 121.0 # ANGLE PARAMETERS, 4 MEMBERED RING ENVIRONMENT. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3 B T 0 # ANGLE PARAMETERS, 3 MEMBERED RING ENVIRONMENT. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3 B T 0 # OUT OF PLANE PARAMETERS. # PARAMETER FORMAT: ATOM1-ATOM2-ATOM3 B 2 0-41-37 0.05 0-37-41 0.05