# # Set log file # logFile leap.log # # leaprc for loading the Lipid21 v1.0 force field # of Dickson, Gould 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.ff19SB # source leaprc.lipid21 # # Load atom type hybridizations # addAtomTypes { { "cA" "C" "sp3" } { "cB" "C" "sp2" } { "cC" "C" "sp2" } { "cD" "C" "sp3" } { "hA" "H" "sp3" } { "hB" "H" "sp3" } { "hE" "H" "sp3" } { "hL" "H" "sp3" } { "hN" "H" "sp3" } { "hO" "H" "sp3" } { "hX" "H" "sp3" } { "nA" "N" "sp3" } { "nN" "N" "sp2" } { "oC" "O" "sp2" } { "oH" "O" "sp3" } { "oO" "O" "sp2" } { "oP" "O" "sp2" } { "oS" "O" "sp3" } { "oT" "O" "sp3" } { "pA" "P" "sp3" } } # # Load the Lipid21 parameter set. # lipid21 = loadamberparams lipid21.dat # # Load the Lipid21 master lib file. # loadoff lipid21.lib