===================================================== Content of ZIP archive final-calculations.zip ===================================================== Archive: final-calculations.zip Length Date Time Name --------- ---------- ----- ---- 0 05-04-2012 19:00 final-calculations/ 66 05-04-2012 19:00 final-calculations/ABOUT 0 05-04-2012 18:59 final-calculations/CGFF/ 0 05-04-2012 18:58 final-calculations/CGFF/final2/ 0 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/ 31031 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/B-B-NB_PairInter-L-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/B-B-NB_PairInter-f-total.forces.dat 31031 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/B-B-NB_PairInter-f-total.struct.dat 31031 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/B-B-NB_PairInter-g-total.dat 3100 05-04-2012 18:58 final-calculations/CGFF/final2/6.23.09/BondTypeIndex0_BondStretch-L-total.dat 3100 05-04-2012 18:58 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final-calculations/CGFF/final2/tabulated_no_forces/clean.sh 78 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/inp.txt 390777 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/log.txt 347502 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/log_global.txt 7481 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/log_proc0.txt 0 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/nb_potentials/ 31031 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/nb_potentials/B-B-NB_PairInter-f-total.dat 21322 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/nb_potentials/BB-calc-pot.dat 20776 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/nb_potentials/LX-calc-pot.dat 20683 05-04-2012 18:58 final-calculations/CGFF/final2/tabulated_no_forces/nb_potentials/NX-calc-pot.dat 31031 05-04-2012 18:58 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final-calculations/CGFF/forces-delta/dr_004/T80/log_global.txt 7481 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/log_proc0.txt 7197 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/out.txt 4117 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/par.txt 384 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/qsub.sh 161799 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/test_g2_b_M.dat 187110 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T80/test_x_diff_Mphi_b.dat 0 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T96/ 6955 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T96/Angle_TypeIndex1-compare_b_g_L.dat 31031 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T96/B-B-NB_PairInter-L-HT.T96.dat 31031 05-04-2012 18:59 final-calculations/CGFF/forces-delta/dr_004/T96/B-B-NB_PairInter-L-total.dat 31031 05-04-2012 18:59 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final-calculations/CGFF/without-forces/delta/almost-right/T96/test_g2_b_M.dat 188951 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/almost-right/T96/test_x_diff_Mphi_b.dat 31553 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/almost-right/angle.agr 30521 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/almost-right/bond.agr 6220533 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/almost-right/dihedral1-f.agr 6218293 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/almost-right/dihedral2-f.agr 0 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/tabulated-param-files/ 57671 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/tabulated-param-files/LJ-BB.dat 56228 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/tabulated-param-files/LJ-LX.dat 55716 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/tabulated-param-files/LJ-NX.dat 10125 05-04-2012 18:59 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381968 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/wrong/T96/log.txt 347941 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta/wrong/T96/log_global.txt 7481 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/wrong/T96/log_proc0.txt 7197 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta/wrong/T96/out.txt 4117 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta/wrong/T96/par.txt 384 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta/wrong/T96/qsub.sh 161855 05-04-2012 18:59 final-calculations/CGFF/without-forces/delta/wrong/T96/test_g2_b_M.dat 188950 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta/wrong/T96/test_x_diff_Mphi_b.dat 0 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/ 57671 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/LJ-BB.dat 56228 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/LJ-LX.dat 55716 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final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_2.40-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_2.70-total.dat 25001 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_3.00-total.dat 25002 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_3.30-total.dat 25004 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_3.60-total.dat 25002 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/PairInter_Type3_M_3.90-total.dat 40 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/clean.sh 1400 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/compare_g_b_L_bonds.txt 78 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/inp.txt 254739 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/log.txt 211690 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/log_global.txt 7164 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/log_proc0.txt 7595 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/out.txt 4025 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/par.txt 379 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/qsub.sh 99784 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/test_g2_b_M.dat 103414 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80-2/test_x_diff_Mphi_b.dat 0 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/ 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-L-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-L-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-b-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-b-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-f-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-f-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-g-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/B-B-NB_PairInter-g-total.dat 6513 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/CC-harmonic.o583882 74528 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/HT.T80.tpr 67201224 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/HT.T80.trr 30271 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B-compare_b_g_L.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B_M_0.30-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B_M_0.60-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B_M_0.90-total.dat 25001 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B_M_1.20-total.dat 25003 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_B-B_M_1.50-total.dat 25004 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final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-L-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-L-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-b-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-b-total.dat 29771 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-compare_b_g_L.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-f-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-f-total.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-g-HT.T80.dat 31031 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2-g-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_0.30-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_0.60-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_0.90-total.dat 25002 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_1.20-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_1.50-total.dat 25001 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_1.80-total.dat 25000 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type2_M_2.10-total.dat 25001 05-04-2012 18:58 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final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type3_M_3.00-total.dat 25002 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type3_M_3.30-total.dat 25004 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type3_M_3.60-total.dat 25002 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/PairInter_Type3_M_3.90-total.dat 40 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/clean.sh 1400 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/compare_g_b_L_bonds.txt 78 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/inp.txt 254739 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/log.txt 211690 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/log_global.txt 7164 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/log_proc0.txt 7595 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/out.txt 4025 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/par.txt 384 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/qsub.sh 99851 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/test_g2_b_M.dat 103548 05-04-2012 18:58 final-calculations/CGFF/without-forces/delta_nb-params_bond/T80/test_x_diff_Mphi_b.dat 8420026 05-04-2012 18:59 final-calculations/CGFF/without-forces/dihedral1-f.dat 8420026 05-04-2012 18:58 final-calculations/CGFF/without-forces/dihedral1-pot.dat 8420026 05-04-2012 18:58 final-calculations/CGFF/without-forces/dihedral2-f.dat 8420026 05-04-2012 18:58 final-calculations/CGFF/without-forces/dihedral2-pot.dat 0 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/ 0 05-04-2012 18:58 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final-calculations/CGFF/without-forces/parameters/T60/par.txt 379 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T60/qsub.sh 631 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T60/test_g2_b_M.dat 904 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T60/test_x_diff_Mphi_b.dat 0 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/ 6513 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/CC-harmonic.o581811 74528 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/HT.T80.tpr 67201224 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/HT.T80.trr 40 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/clean.sh 2105 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/compare_b_total.dat 78 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/inp.txt 40097 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/log.txt 1681 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/log_global.txt 6974 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/log_proc0.txt 8223 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/out.txt 3947 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/par.txt 384 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/qsub.sh 631 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/test_g2_b_M.dat 904 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T80/test_x_diff_Mphi_b.dat 0 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/ 6513 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/CC-harmonic.o581812 74528 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/HT.T96.tpr 67201224 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/HT.T96.trr 40 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/clean.sh 2105 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/compare_b_total.dat 78 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/inp.txt 32640 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/log.txt 1680 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/log_global.txt 6974 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/log_proc0.txt 8221 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/out.txt 3947 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/par.txt 384 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/qsub.sh 630 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/test_g2_b_M.dat 904 05-04-2012 18:58 final-calculations/CGFF/without-forces/parameters/T96/test_x_diff_Mphi_b.dat 4009 05-04-2012 19:00 final-calculations/HT2.pdb 0 05-04-2012 19:00 final-calculations/figures/ 0 05-04-2012 19:00 final-calculations/figures/1a/ 22996 05-04-2012 19:00 final-calculations/figures/1a/Dihedral_TypeIndex2-compare_b_g_L.dat 13201 05-04-2012 19:00 final-calculations/figures/1a/dihedral1-bcoords.dat 10087 05-04-2012 19:00 final-calculations/figures/1a/dihedral1-bforces.dat 0 05-04-2012 19:00 final-calculations/figures/1b/ 0 05-04-2012 19:00 final-calculations/figures/1b/try1/ 25001 05-04-2012 19:00 final-calculations/figures/1b/try1/PairInter_B-B_M_1.20-total.dat 25000 05-04-2012 19:00 final-calculations/figures/1b/try1/PairInter_B-B_M_2.40-total.dat 25003 05-04-2012 19:00 final-calculations/figures/1b/try1/PairInter_B-B_M_3.60-total.dat 0 05-04-2012 19:00 final-calculations/figures/1b/try2/ 25004 05-04-2012 19:00 final-calculations/figures/1b/try2/PairInter_B-B_M_1.80-total.dat 25001 05-04-2012 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