========================================== Charge Optimization GUI Debugging Output ========================================== INPUT SECTION psfPath: /home/bhaddad/ForceFields/salicylate/ffTK/1-sysPrep/SAL.0.psf pdbPath: /home/bhaddad/ForceFields/salicylate/ffTK/2-geomOpt/SAL.1.pdb resName: SAL parList: /home/bhaddad/ForceFields/salicylate/ffTK/1-sysPrep/par_SAL.0.par log file: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/chargeOpt.0.log ------------------------------------------- CHARGE CONSTRAINTS SECTION chargeGroups: C2 O C3 C4 C5 C6 C1 C7 {O7 O8} H chargeInit: 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 chargeBounds: {-1.0 1.0} {-1.0 0.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 1.0} {-1.0 0.0} {0.0 1.0} chargeSum: -1.36 ------------------------------------------- QM TARGET DATA SECTION baseHFLog: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-sp-HF.out baseMP2Log: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-sp-MP2.out watLog: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/wat-sp.out logFileList: /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C1.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C2.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C3.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C4.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C5.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C6.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-C7.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O7-120a.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O7-120b.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O7.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O8-120a.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O8-120b.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-ACC-O8.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C1.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C2.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C3.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C4.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C5.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C6.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-C7.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H3.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H4.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H5.out /home/bhaddad/ForceFields/salicylate/ffTK/3-chargeOpt/SAL-DON-H6.out atomList: C1 C2 C3 C4 C5 C6 C7 O O7 O7 O7 O8 O8 O8 C1 C2 C3 C4 C5 C6 C7 H3 H4 H5 H6 indWeights: 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 ------------------------------------------- ADVANCED SETTINGS SECTION start: -0.4 end: 0.4 delta: 0.05 end: 0.4 offset: -0.2 scale: 1.16 tol: 0.005 dWeight: 1.0 dipoleWeight: 1.0 Optimization mode: downhill Simulated Annealing Parameters: Temp. 25, Steps 20, Iterations 15 Override ReChargeFromPSF: 0 Override Charges: debug: 1 ==========================================