logfile ./test/leap_modif_gaff.log

addAtomTypes {
        { "h1"  "H" "sp3" }
        { "h2"  "H" "sp3" }
        { "h3"  "H" "sp3" }
        { "h4"  "H" "sp3" }
        { "h5"  "H" "sp3" }
        { "ha"  "H" "sp3" }
        { "hc"  "H" "sp3" }
        { "hn"  "H" "sp3" }
        { "ho"  "H" "sp3" }
        { "hp"  "H" "sp3" }
        { "hs"  "H" "sp3" }
        { "hw"  "H" "sp3" }
        { "hx"  "H" "sp3" }
        { "o"  "O" "sp2" }
        { "o2"  "O" "sp2" }
        { "oh"  "O" "sp3" }
        { "os"  "O" "sp3" }
        { "ow"  "O" "sp3" }
        { "c"  "C" "sp2" }
        { "c1"  "C" "sp2" }
        { "c2"  "C" "sp2" }
        { "c3"  "C" "sp3" }
        { "ca"  "C" "sp2" }
        { "cc"  "C" "sp2" }
        { "cd"  "C" "sp2" }
        { "ce"  "C" "sp2" }
        { "cf"  "C" "sp2" }
        { "cg"  "C" "sp2" }
        { "ch"  "C" "sp2" }
        { "cp"  "C" "sp2" }
        { "cq"  "C" "sp2" }
        { "cu"  "C" "sp2" }
        { "cv"  "C" "sp2" }
        { "cx"  "C" "sp2" }
        { "cy"  "C" "sp2" }
        { "n"   "N" "sp2" }
        { "n1"  "N" "sp2" }
        { "n2"  "N" "sp2" }
        { "n3"  "N" "sp3" }
        { "n4"  "N" "sp3" }
        { "na"  "N" "sp2" }
        { "nb"  "N" "sp2" }
        { "nc"  "N" "sp2" }
        { "nd"  "N" "sp2" }
        { "ne"  "N" "sp2" }
        { "nf"  "N" "sp2" }
        { "nh"  "N" "sp2" }
        { "no"  "N" "sp2" }
        { "s"   "S" "sp2" }
        { "s2"   "S" "sp2" }
        { "s3"   "S" "sp3" }
        { "s4"   "S" "sp3" }
        { "s6"   "S" "sp3" }
        { "sh"   "S" "sp3" }
        { "ss"   "S" "sp3" }
        { "sx"   "S" "sp3" }
        { "sy"   "S" "sp3" }
        { "p2"   "P" "sp2" }
        { "p3"   "P" "sp3" }
        { "p4"   "P" "sp3" }
        { "p5"   "P" "sp3" }
        { "pb"   "P" "sp3" }
        { "pd"   "P" "sp3" }
        { "px"   "P" "sp3" }
        { "py"   "P" "sp3" }
        { "f"   "F" "sp3" }
        { "cl"  "Cl" "sp3" }
        { "br"  "Br" "sp3" }
        { "i"   "I"  "sp3" }
}


gaff = loadamberparams ./input/gaff_modif.dat

loadamberprep ./input/glycole.prep

list

saveamberparm MOL ./test/glycole_modif.top ./test/glycole.crd
quit
