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July 14, 2017 15:52
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-I: Adding /Users/david/bin/amber14/dat/leap/prep to search path. | |
-I: Adding /Users/david/bin/amber14/dat/leap/lib to search path. | |
-I: Adding /Users/david/bin/amber14/dat/leap/parm to search path. | |
-I: Adding /Users/david/bin/amber14/dat/leap/cmd to search path. | |
-s: Ignoring startup file: leaprc | |
-f: Source tleapIn. | |
Welcome to LEaP! | |
Sourcing: ./tleapIn | |
----- Source: /Users/david/bin/amber14/dat/leap/cmd/leaprc.ff12SB | |
----- Source of /Users/david/bin/amber14/dat/leap/cmd/leaprc.ff12SB done | |
Log file: ./leap.log | |
Loading parameters: /Users/david/bin/amber14/dat/leap/parm/parm10.dat | |
Reading title: | |
PARM99 + frcmod.ff99SB + frcmod.parmbsc0 + OL3 for RNA | |
Loading parameters: /Users/david/bin/amber14/dat/leap/parm/frcmod.ff12SB | |
Reading force field modification type file (frcmod) | |
Reading title: | |
ff12SB protein backbone and sidechain parameters | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/amino12.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/aminoct12.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/aminont12.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/nucleic12.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/atomic_ions.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/solvents.lib | |
----- Source: /Users/david/bin/amber14/dat/leap/cmd/leaprc.GLYCAM_06h | |
----- Source of /Users/david/bin/amber14/dat/leap/cmd/leaprc.GLYCAM_06h done | |
Loading parameters: /Users/david/bin/amber14/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: /Users/david/bin/amber14/dat/leap/prep/GLYCAM_06h.prep | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/GLYCAM_amino_06h.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/GLYCAM_aminoct_06h.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/GLYCAM_aminont_06h.lib | |
Substituting map 0HYP -> NHYP for 0HYP -> HYP | |
Substituting map 1HYP -> CHYP for 1HYP -> CHYP | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/solvents.lib | |
Loading library: /Users/david/bin/amber14/dat/leap/lib/atomic_ions.lib | |
Loading parameters: /Users/david/bin/amber14/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 parameters: /Users/david/bin/amber14/dat/leap/parm/GLYCAM_06h.dat | |
Reading title: | |
GLYCAM_06_H PARAMETERS (FOR AMBER 11.0, RESP 0.010), COPYRIGHT CCRC 2011 | |
Loading library: /Users/david/ProteinModellingTK/Sugars/SIA26GAL14NAG_OME_resp.lib | |
Loading Prep file: /Users/david/ProteinModellingTK/Sugars/SIA26GAL14NAG_OME_resp.prepin | |
Using H(N)-modified Bondi radii | |
Loading PDB file: ./rec_4amb.pdb | |
total atoms in file: 1963 | |
Leap added 1916 missing atoms according to residue templates: | |
1916 H / lone pairs | |
Loading PDB file: ./lig.pdb | |
total atoms in file: 90 | |
Checking Unit. | |
WARNING: The unperturbed charge of the unit: -1.000000 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. | |
/Users/david/bin/amber14/bin/tleap: line 17: 60322 Abort trap: 6 $AMBERHOME/bin/teLeap -I$AMBERHOME/dat/leap/prep -I$AMBERHOME/dat/leap/lib -I$AMBERHOME/dat/leap/parm -I$AMBERHOME/dat/leap/cmd $* |
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