-I: Adding /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/prep to search path. -I: Adding /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib to search path. -I: Adding /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/parm to search path. -I: Adding /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/cmd to search path. -s: Ignoring startup file: leaprc -f: Source buildit-full.in. Welcome to LEaP! Sourcing: ./buildit-full.in ----- Source: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/cmd/leaprc.ff12SB ----- Source of /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/cmd/leaprc.ff12SB done Log file: ./leap.log Loading parameters: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/parm/parm10.dat Reading title: PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA Loading parameters: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/parm/frcmod.ff12SB Reading force field modification type file (frcmod) Reading title: ff12SB protein backbone and sidechain parameters Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/amino12.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/aminoct12.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/aminont12.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/nucleic12.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/atomic_ions.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/solvents.lib Loading library: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/lib/atomic_ions.lib Loading parameters: /oasis/projects/nsf/slc216/droe/GIT/amber/dat/leap/parm/frcmod.ionsjc_tip3p Reading force field modification type file (frcmod) Reading title: Monovalent ion parameters for Ewald and TIP3P water from Joung & Cheatham JPCB (2008) Loading PDB file: ./init.pdb total atoms in file: 66 Checking 'm'.... WARNING: The unperturbed charge of the unit: -1.000000 is not zero. Checking parameters for unit 'm'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 1 Unit is OK. Checking 'm'.... WARNING: The unperturbed charge of the unit: -1.000000 is not zero. Checking parameters for unit 'm'. Checking for bond parameters. Checking for angle parameters. check: Warnings: 1 Unit is OK. Solute vdw bounding box: 13.722 11.507 9.543 Total bounding box for atom centers: 33.722 33.722 33.722 (box expansion for 'iso' is 22.2%) Solvent unit box: 18.774 18.774 18.774 Volume: 49828.855 A^3 Total mass 20176.838 amu, Density 0.672 g/cc Added 1086 residues. 1 Na+ ion required to neutralize. Adding 1 counter ions to "m" using 1A grid Grid extends from solute vdw + 1.37 to 7.47 Resolution: 1.00 Angstrom. grid build: 0 sec Solvent present: replacing closest with ion when steric overlaps occur Calculating grid charges charges: 0 sec (Replacing solvent molecule) Placed Na+ in m at (-5.88, 0.62, -6.20). Done adding ions. Na+ has a charge of 0. Adding the ions anyway. Adding 10 counter ions to "m" using 1A grid Grid extends from solute vdw + 5.59 to 11.69 Resolution: 1.00 Angstrom. grid build: 0 sec Solvent present: replacing closest with ion when steric overlaps occur Calculating grid charges charges: 0 sec (Replacing solvent molecule) Placed Na+ in m at (-9.89, -0.54, 6.13). (Replacing solvent molecule) Placed Cl- in m at (-11.52, -3.12, 2.77). (Replacing solvent molecule) Placed Na+ in m at (-11.87, -7.94, 3.24). (Replacing solvent molecule) Placed Cl- in m at (-7.98, -9.45, 5.03). (Replacing solvent molecule) Placed Na+ in m at (-7.00, -10.33, 11.14). (Replacing solvent molecule) Placed Cl- in m at (-1.72, -11.28, 12.29). (Replacing solvent molecule) Placed Na+ in m at (-10.78, -5.96, 0.74). (Replacing solvent molecule) Placed Cl- in m at (-10.98, -10.67, -1.69). (Replacing solvent molecule) Placed Na+ in m at (-1.90, -11.36, 8.77). (Replacing solvent molecule) Placed Cl- in m at (-3.95, -7.89, 5.53). Done adding ions. Checking Unit. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. total 11 improper torsions applied Building H-Bond parameters. Incorporating Non-Bonded adjustments. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected WAT 1075 ) (no restraints) Quit