DFT的matlab源代码-neutromeratio:溶液中互变异构体比率
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2021-05-26
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DFT的matlab源代码-neutromeratio:溶液中互变异构体比率 （507个子文件） 
make.bat 781B setup.cfg 598B neutromeratio-workspace.code-workspace 60B molDWRow_298_lambda_0.3000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.8000_energy_in_droplet.csv 193KB molDWRow_298_lambda_1.0000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.2000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.7000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.1000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.6000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.9000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.0000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.5000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.4000_energy_in_droplet.csv 193KB molDWRow_298_lambda_0.3000_restraint_energy_contribution_in_droplet.csv 180KB molDWRow_298_lambda_0.7000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_0.2000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_0.9000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_1.0000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_0.8000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_0.5000_restraint_energy_contribution_in_droplet.csv 179KB molDWRow_298_lambda_0.0000_restraint_energy_contribution_in_droplet.csv 178KB molDWRow_298_lambda_0.1000_restraint_energy_contribution_in_droplet.csv 178KB molDWRow_298_lambda_0.4000_restraint_energy_contribution_in_droplet.csv 178KB molDWRow_298_lambda_0.6000_restraint_energy_contribution_in_droplet.csv 178KB molDWRow_298_lambda_0.3000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_0.2000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_0.9000_energy_in_vacuum.csv 95KB SAMPLmol2_lambda_0.2000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_0.4000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.8000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.0000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.5000_energy_in_vacuum.csv 95KB SAMPLmol2_lambda_0.7000_energy_in_vacuum.csv 95KB SAMPLmol2_lambda_0.5000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_0.0000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_1.0000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_1.0000_energy_in_vacuum.csv 95KB SAMPLmol2_lambda_0.1000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.6000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.1000_energy_in_vacuum.csv 95KB SAMPLmol4_lambda_0.8000_energy_in_vacuum.csv 95KB SAMPLmol2_lambda_0.8000_energy_in_vacuum.csv 95KB molDWRow_298_lambda_0.2000_energy_in_vacuum.csv 94KB SAMPLmol4_lambda_0.5000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_0.6000_energy_in_vacuum.csv 94KB SAMPLmol4_lambda_0.6000_energy_in_vacuum.csv 94KB SAMPLmol4_lambda_0.3000_energy_in_vacuum.csv 94KB molDWRow_298_lambda_0.7000_energy_in_vacuum.csv 94KB molDWRow_298_lambda_0.4000_energy_in_vacuum.csv 94KB molDWRow_298_lambda_0.9000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_0.0000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_0.9000_energy_in_vacuum.csv 94KB SAMPLmol4_lambda_0.7000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_0.3000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_0.4000_energy_in_vacuum.csv 94KB SAMPLmol2_lambda_1.0000_energy_in_vacuum.csv 94KB SAMPLmol4_lambda_0.1000_energy_in_vacuum.csv 94KB b3lyp_SMD_kcal_mol.csv 54KB ani1ccx_kcal_mol.csv 47KB mm_kcal_mol.csv 39KB ANI1ccx_droplet_18A_alchemical_dG_unfiltered.csv 20KB ANI1ccx_droplet_18A_alchemical_dG_filtered.csv 20KB AlchemicalANI1ccx_droplet_rfe_results_in_kT_100ps_300snapshots.csv 19KB AlchemicalANI1ccx_droplet_rfe_results_in_kT_100ps_300snapshots.csv 19KB AlchemicalANI2x_droplet_100ps_rfe_results_in_kT_300snapshots.csv 19KB AlchemicalANI2x_droplet_100ps_rfe_results_in_kT_300snapshots.csv 19KB ANI1ccx_vacuum_rfe_results_in_kT_300snapshots_p3.csv 19KB rfe_results_in_kT_200ps.csv 19KB ANI1ccx_vacuum_rfe_results_in_kT_300snapshots_p2.csv 19KB ANI1ccx_vacuum_rfe_results_in_kT_300snapshots_p1.csv 19KB AlchemicalANI1ccx_vacuum_rfe_results_in_kT_200ps_300snapshots_p2.csv 19KB AlchemicalANI1ccx_vacuum_rfe_results_in_kT_200ps_300snapshots_p1.csv 19KB ANI1ccx_vacuum_rfe_results_in_kT_300snapshots_p5.csv 19KB rfe_results_in_kT_200ps_p1.csv 19KB AlchemicalANI1ccx_droplet_rfe_results_in_kT_300snapshots.csv 18KB ANI1ccx_vacuum_rfe_results_in_kT_300snapshots_p4.csv 18KB rfe_results_in_kT_100ps.csv 18KB MM_ANI1ccx_vacuum_with_entropy_correction.csv 15KB MM_ANI1ccx_vacuum.csv 15KB PhysNet_vacuum.csv 15KB MM_ANI1ccx_vacuum.csv 14KB ANI1ccx_vacuum_random_minimum_dG.csv 13KB ANI1ccx_vacuum_random_minimum_dG_with_entropy_correction.csv 13KB ANI1ccx_vacuum_random_minimum_dE.csv 13KB ANI1ccx_vacuum_global_minimum_dE_with_entropy_correction.csv 13KB ANI1ccx_vacuum_random_minimum_dE_with_entropy_correction.csv 13KB ANI1ccx_vacuum_global_minimum_dG_with_entropy_correction.csv 13KB ANI1ccx_vacuum_global_minimum_dG.csv 13KB ANI1ccx_vacuum_global_minimum_dE.csv 13KB ANI1ccx_vacuum_random_minimum_dG_only_one_stereo_with_entropy_correction.csv 12KB ANI1ccx_vacuum_random_minimum_dE_only_one_stereo_with_entropy_correction.csv 12KB ANI1ccx_vacuum_global_minimum_dG_only_one_stereo_with_entropy_correction.csv 12KB ANI1ccx_vacuum_global_minimum_dE_only_one_stereo_with_entropy_correction.csv 12KB AlchemicalANI2x_droplet_rfe_results_in_kT_300snapshots.csv 5KB PhysNet_vacuum_NN.csv 5KB PhysNet_vacuum_QM.csv 5KB molDWRow_35_t1.csv 429B molDWRow_184_t2.csv 428B molDWRow_418_t2.csv 416B共 507 条
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