logFile leap.log
#
# ----- leaprc for loading the Cornell et al. 1994 force field.
#       assumes that any unspecified nucleic acids are DNA 
#
#	load atom type hybridizations
#
addAtomTypes {
	{ "H"   "H" "sp3" }
	{ "HO"  "H" "sp3" }
	{ "HS"  "H" "sp3" }
	{ "H1"  "H" "sp3" }
	{ "H2"  "H" "sp3" }
	{ "H3"  "H" "sp3" }
	{ "H4"  "H" "sp3" }
	{ "H5"  "H" "sp3" }
	{ "HW"  "H" "sp3" }
	{ "HC"  "H" "sp3" }
	{ "HA"  "H" "sp3" }
	{ "HP"  "H" "sp3" }
	{ "OH"  "O" "sp3" }
	{ "OS"  "O" "sp3" }
	{ "O"   "O" "sp2" }
	{ "O2"  "O" "sp2" }
	{ "OW"  "O" "sp3" }
	{ "CT"  "C" "sp3" }
	{ "CH"  "C" "sp3" }
	{ "C2"  "C" "sp3" }
	{ "C3"  "C" "sp3" }
	{ "C"   "C" "sp2" }
	{ "C*"  "C" "sp2" }
	{ "CA"  "C" "sp2" }
	{ "CB"  "C" "sp2" }
	{ "CC"  "C" "sp2" }
	{ "CN"  "C" "sp2" }
	{ "CM"  "C" "sp2" }
	{ "CK"  "C" "sp2" }
	{ "CQ"  "C" "sp2" }
	{ "CD"  "C" "sp2" }
	{ "CE"  "C" "sp2" }
	{ "CF"  "C" "sp2" }
	{ "CG"  "C" "sp2" }
	{ "CP"  "C" "sp2" }
	{ "CI"  "C" "sp2" }
	{ "CJ"  "C" "sp2" }
	{ "CW"  "C" "sp2" }
	{ "CV"  "C" "sp2" }
	{ "CR"  "C" "sp2" }
	{ "CA"  "C" "sp2" }
	{ "CY"  "C" "sp2" }
	{ "C0"  "C" "sp2" }
	{ "MG"  "Mg" "sp3" }
	{ "N"   "N" "sp2" }
	{ "NA"  "N" "sp2" }
	{ "N2"  "N" "sp2" }
	{ "N*"  "N" "sp2" }
	{ "NP"  "N" "sp2" }
	{ "NQ"  "N" "sp2" }
	{ "NB"  "N" "sp2" }
	{ "NC"  "N" "sp2" }
	{ "NT"  "N" "sp3" }
	{ "N3"  "N" "sp3" }
	{ "S"   "S" "sp3" }
	{ "SH"  "S" "sp3" }
	{ "P"   "P" "sp3" }
	{ "LP"  ""  "sp3" }
	{ "F"   "F" "sp3" }
	{ "CL"  "Cl" "sp3" }
	{ "BR"  "Br" "sp3" }
	{ "I"   "I"  "sp3" }
	{ "FE"  "Fe" "sp3" }
# glycam
	{ "OG"  "O" "sp3" }
	{ "OL"  "O" "sp3" }
	{ "AC"  "C" "sp3" }
	{ "EC"  "C" "sp3" }
}
#
#	Load the main parameter set.
#
parm94 = loadamberparams parm94.dat
#
#	Load DNA/RNA libraries
#
loadOff all_nucleic94.lib
#
#	Load main chain and terminating 
#	amino acid libraries.
#
loadOff all_amino94.lib
loadOff all_aminoct94.lib
loadOff all_aminont94.lib
loadOff ions94.lib
#
#   Load water library containing TIP3 UNIT (WAT) and WATBOX216 periodic
#       box of 216 TIP3s. 
#
loadOff water.lib
HOH = WAT
TIP3 = WAT
IP3 = WAT


#
#	Define the PDB name map for the amino acids and DNA.
#
addPdbResMap {
  { 0 "ALA" "NALA" } { 1 "ALA" "CALA" }
  { 0 "ARG" "NARG" } { 1 "ARG" "CARG" }
  { 0 "ASN" "NASN" } { 1 "ASN" "CASN" }
  { 0 "ASP" "NASP" } { 1 "ASP" "CASP" }
  { 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" }
  { 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" }
  { 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" }
  { 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" }
  { 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" }
  { 0 "HID" "NHID" } { 1 "HID" "CHID" }
  { 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" }
  { 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" }
  { 0 "ILE" "NILE" } { 1 "ILE" "CILE" }
  { 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" }
  { 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" }
  { 0 "MET" "NMET" } { 1 "MET" "CMET" }
  { 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" }
  { 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" }
  { 0 "SER" "NSER" } { 1 "SER" "CSER" }
  { 0 "THR" "NTHR" } { 1 "THR" "CTHR" }
  { 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" }
  { 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" }
  { 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" }
  { 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" }
  { 0 "GUA" "DG"  } { 1 "GUA" "DG"  } { "GUA" "DG" }
  { 0 "ADE" "DA"  } { 1 "ADE" "DA"  } { "ADE" "DA" }
  { 0 "CYT" "DC"  } { 1 "CYT" "DC"  } { "CYT" "DC" }
  { 0 "THY" "DT"  } { 1 "THY" "DT"  } { "THY" "DT" }
  { 0 "  G" "DG"  } { 1 "  G" "DG"  } { "  G" "DG" }
  { 0 "  A" "DA"  } { 1 "  A" "DA"  } { "  A" "DA" }
  { 0 "  C" "DC"  } { 1 "  C" "DC"  } { "  C" "DC" }
  { 0 "  T" "DT"  } { 1 "  T" "DT"  } { "  T" "DT" }

}

addPdbAtomMap {
  { "O5*" "O5'" }
  { "C5*" "C5'" }
  { "C4*" "C4'" }
  { "O4*" "O4'" }
  { "C3*" "C3'" }
  { "O3*" "O3'" }
  { "C2*" "C2'" }
  { "C1*" "C1'" }
  { "C5M" "C7"  }
# old ff atom names -> new
  { "O1'" "O4'" }
  { "OA"  "O1P" }
  { "OB"  "O2P" }
}

#
# assumed that most often users will want to use HID
#
NHIS = NHID
HIS = HID
CHIS = CHID

# Aliases
alias 	a	alias
a	q	quit
a	exit	quit
a	?	help
a	e	edit
a	s 	source
a	seq 	sequence
# Aliases abbreviated w/ verbs 1st
a	l 	loadOff
a	lp 	loadPdb
a	so 	saveOff
a	sop 	saveOffParm
a	sap 	saveAmberParm
a	sp 	savePdb
a	ap 	loadAmberParams
a	lap 	loadAmberPrep
a	ai 	addIons