-I: Adding /home/onufriev/amber7/dat/leap/prep to search path. -I: Adding /home/onufriev/amber7/dat/leap/lib to search path. -I: Adding /home/onufriev/amber7/dat/leap/parm to search path. -I: Adding /home/onufriev/amber7/dat/leap/cmd to search path. -f: Source leap.scrpt. Welcome to LEaP! (no leaprc in search path) Sourcing: ./leap.scrpt ----- Source: /home/onufriev/amber7/dat/leap/cmd/leaprc.ff99 ----- Source of /home/onufriev/amber7/dat/leap/cmd/leaprc.ff99 done Log file: ./leap.log Loading parameters: /home/onufriev/amber7/dat/leap/parm/parm99.dat Loading library: /home/onufriev/amber7/dat/leap/lib/all_nucleic94.lib Loading library: /home/onufriev/amber7/dat/leap/lib/all_amino94.lib Loading library: /home/onufriev/amber7/dat/leap/lib/all_aminoct94.lib Loading library: /home/onufriev/amber7/dat/leap/lib/all_aminont94.lib Loading library: /home/onufriev/amber7/dat/leap/lib/ions94.lib Loading library: /home/onufriev/amber7/dat/leap/lib/solvents.lib Loading PDB file: ./trx.pdb total atoms in file: 822 Leap added 832 missing atoms according to residue templates: 832 H / lone pairs Checking Unit. WARNING: The unperturbed charge of the unit: -4.000000 is not zero. -- ignoring the warning. Building topology. Building atom parameters. Building bond parameters. Building angle parameters. Building proper torsion parameters. Building improper torsion parameters. total 303 improper torsions applied Building H-Bond parameters. Marking per-residue atom chain types. (Residues lacking connect0/connect1 - these don't have chain types marked: res total affected CALA 1 NSER 1 ) (no restraints) Quit