[amehta@master 3I8X]$ tleap -f oldff/leaprc.ff99SB -I: Adding /home/amehta/amber14/dat/leap/prep to search path. -I: Adding /home/amehta/amber14/dat/leap/lib to search path. -I: Adding /home/amehta/amber14/dat/leap/parm to search path. -I: Adding /home/amehta/amber14/dat/leap/cmd to search path. -f: Source oldff/leaprc.ff99SB. Welcome to LEaP! (no leaprc in search path) Sourcing: /home/amehta/amber14/dat/leap/cmd/oldff/leaprc.ff99SB Log file: ./leap.log Loading parameters: /home/amehta/amber14/dat/leap/parm/parm99.dat Reading title: PARM99 for DNA,RNA,AA, organic molecules, TIP3P wat. Polariz.& LP incl.02/04/99 Loading parameters: /home/amehta/amber14/dat/leap/parm/frcmod.ff99SB Reading force field modification type file (frcmod) Reading title: Modification/update of parm99.dat (Hornak & Simmerling) Loading library: /home/amehta/amber14/dat/leap/lib/all_nucleic94.lib Loading library: /home/amehta/amber14/dat/leap/lib/all_amino94.lib Loading library: /home/amehta/amber14/dat/leap/lib/all_aminoct94.lib Loading library: /home/amehta/amber14/dat/leap/lib/all_aminont94.lib Loading library: /home/amehta/amber14/dat/leap/lib/ions94.lib Loading library: /home/amehta/amber14/dat/leap/lib/solvents.lib > loadamberprep gdp.prep Loading Prep file: ./gdp.prep > loadamberparams frcmod.phos Loading parameters: ./frcmod.phos Reading force field modification type file (frcmod) Reading title: # Modifications to the AMBER94 force field for polyphosphates > mol = loadpdb 3i8x_gdp.pdb Loading PDB file: ./3i8x_gdp.pdb (starting new molecule for chain A) (starting new molecule for chain B) (starting new molecule for chain C) -- residue 823: duplicate [ C1'] atoms (total 3) -- residue 823: duplicate [ C2] atoms (total 3) -- residue 823: duplicate [ C2'] atoms (total 3) -- residue 823: duplicate [ C3'] atoms (total 3) -- residue 823: duplicate [ C4] atoms (total 3) -- residue 823: duplicate [ C4'] atoms (total 3) -- residue 823: duplicate [ C5] atoms (total 3) -- residue 823: duplicate [ C5'] atoms (total 3) -- residue 823: duplicate [ C6] atoms (total 3) -- residue 823: duplicate [ C8] atoms (total 3) -- residue 823: duplicate [ N1] atoms (total 3) -- residue 823: duplicate [ N2] atoms (total 3) -- residue 823: duplicate [ N3] atoms (total 3) -- residue 823: duplicate [ N7] atoms (total 3) -- residue 823: duplicate [ N9] atoms (total 3) -- residue 823: duplicate [ O1A] atoms (total 3) -- residue 823: duplicate [ O1B] atoms (total 2) -- residue 823: duplicate [ O2'] atoms (total 3) -- residue 823: duplicate [ O2A] atoms (total 3) -- residue 823: duplicate [ O2B] atoms (total 3) -- residue 823: duplicate [ O3'] atoms (total 3) -- residue 823: duplicate [ O3A] atoms (total 3) -- residue 823: duplicate [ O3B] atoms (total 3) -- residue 823: duplicate [ O4'] atoms (total 3) -- residue 823: duplicate [ O5'] atoms (total 3) -- residue 823: duplicate [ O6] atoms (total 3) -- residue 823: duplicate [ PA] atoms (total 3) -- residue 823: duplicate [ PB] atoms (total 3) Warning: Atom names in each residue should be unique. (Same-name atoms are handled by using the first occurrence and by ignoring the rest. Frequently duplicate atom names stem from alternate conformations in the PDB file.) total atoms in file: 6407 Leap added 6441 missing atoms according to residue templates: 6441 H / lone pairs > quit Quit [amehta@master 3I8X]$