# R.E.DD.B. projects W-46, W-47, W-48 & W-49
#
# Authors of the project: 
# F.-Y. Dupradeau, A. Pigache, T. Zaffran, R. Lelong, N. Grivel and P. Cieplak
#
# tripos1.mol2 => Dimethylformamide
# tripos4.mol2 => methanol

logFile leap-mol2tooff.log

alias e edit
alias q quit
alias c charge

verbosity 2

source leaprc.ff99
# FRCMOD = loadamberparams YOUR-FRCMOD-FILE

addAtomTypes {
#	{ "CX"  "C" "sp" }
#	{ "NX"  "N" "sp" }
	{ "OX"  "O" "sp2" }
	{ "SX"  "S" "sp3" }
}

DMF = loadmol2 tripos1.mol2
MEO = loadmol2 tripos4.mol2


# tripos1.mol2
set DMF name "DMF"
# head & tail not needed since whole molecule
# connect0 & connect1 not needed since whole molecule
set DMF.1 restype undefined
set DMF.1 name "DMF"
# set FF atom types
set DMF.1.N1 type N
set DMF.1.C1 type CT
set DMF.1.H11 type HC
set DMF.1.H12 type HC
set DMF.1.H13 type HC
set DMF.1.C2 type CT
set DMF.1.H21 type HC
set DMF.1.H22 type HC
set DMF.1.H23 type HC
set DMF.1.C3 type C
set DMF.1.H3 type H1
set DMF.1.O4 type O
saveoff DMF DMF.off


# tripos4.mol2
set MEO name "MEO"
# head & tail not needed since whole molecule
# connect0 & connect1 not needed since whole molecule
set MEO.1 restype solvent
set MEO.1 name "MEO"
# set FF atom types
set MEO.1.C1 type C
set MEO.1.H11 type H
set MEO.1.H12 type H
set MEO.1.H13 type H
set MEO.1.O2 type O
set MEO.1.H2 type H
# save the OFF library
saveoff MEO MEO.off

# q