-I: Adding /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/prep to search path. -I: Adding /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib to search path. -I: Adding /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/parm to search path. -I: Adding /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/cmd to search path. -f: Source leapGLB.med.in. Welcome to LEaP! (no leaprc in search path) Sourcing: ./leapGLB.med.in ----- Source: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/cmd/leaprc.GLYCAM_06h ----- Source of /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/cmd/leaprc.GLYCAM_06h done Loading parameters: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/parm/GLYCAM_06h.dat Reading title: GLYCAM_06_H PARAMETERS (FOR AMBER 11.0, RESP 0.010), COPYRIGHT CCRC 2011 Loading Prep file: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/prep/GLYCAM_06h.prep Loading library: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib/GLYCAM_amino_06h.lib Loading library: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib/GLYCAM_aminoct_06h.lib Loading library: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib/GLYCAM_aminont_06h.lib Loading library: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib/solvents.lib Loading library: /software/gilgal/ambertools12-intel-11.0.x/amber12/dat/leap/lib/ions08.lib Loading parameters: /software/gilgal/ambertools12-intel-11.0.x/amber12/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 library: ./glbVAC.lib Loading library: ./glbVAC.lib Loading PDB file: ./glbComVAC.pdb total atoms in file: 21 Leap added 1 missing atom according to residue templates: 1 H / lone pairs Writing pdb file: glbMVAC.pdb Checking Unit. ERROR: The unperturbed charge of the unit: 0.194000 is not integral. WARNING: The unperturbed charge of the unit: 0.194000 is not zero. -- ignoring the error and warning. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. total 0 improper torsions applied Building H-Bond parameters. Not Marking per-residue atom chain types. Marking per-residue atom chain types. (no restraints) Quit