logFile leap.log # # ----- leaprc for loading the Lipid 11 force field # of Skjevik, Teigen and Walker. # # Note this file is designed to be used in addition # to one of the standard protein force field leaprc files # even if you are running a pure lipid. # # For example, you would enter in leap: # source leaprc.ff12SB # source leaprc.lipid11 # # load atom type hybridizations # addAtomTypes { { "cA" "C" "sp3" } { "cB" "C" "sp2" } { "cC" "C" "sp2" } { "cR" "C" "sp3" } { "cP" "C" "sp3" } { "oC" "O" "sp2" } { "oS" "O" "sp3" } { "oH" "O" "sp3" } { "oR" "O" "sp3" } { "oT" "O" "sp3" } { "oP" "O" "sp2" } { "oO" "O" "sp2" } { "nA" "N" "sp3" } { "pA" "P" "sp3" } { "hA" "H" "sp3" } { "hE" "H" "sp3" } { "hX" "H" "sp3" } { "hB" "H" "sp3" } { "hN" "H" "sp3" } { "hO" "H" "sp3" } { "hR" "H" "sp3" } { "hS" "H" "sp3" } } # # Load the Lipid 11 parameter set. # lipid11 = loadamberparams lipid11.dat # Load the Lipid 11 master lib file. loadoff lipid11.lib