CuT-REMD

Framework for automatic generation of input files and analysis script - gromacs REMD and CuT-REMD simulations - Suíte de scripts desenvolvida para dar suporte a simulações e análises CuT-REMD

Name		Name	Last commit message	Last commit date
Latest commit History 5 Commits
Quality_Sample		Quality_Sample
CLU-teste.x		CLU-teste.x
COMANDOS		COMANDOS
Calcula_Ranges_GDT.sh		Calcula_Ranges_GDT.sh
Calcula_Ranges_RMSD.sh		Calcula_Ranges_RMSD.sh
EF.py		EF.py
Map_allinone_Encore.sh		Map_allinone_Encore.sh
README.md		README.md
analyze_all_temps.x		analyze_all_temps.x
analyze_all_temps_no_sm.x		analyze_all_temps_no_sm.x
analyze_all_temps_sm.x		analyze_all_temps_sm.x
analyze_all_temps_with_10.x		analyze_all_temps_with_10.x
analyze_all_temps_with_20.x		analyze_all_temps_with_20.x
boxplot_gdt.sh		boxplot_gdt.sh
boxplot_gdt_teste_31out.sh		boxplot_gdt_teste_31out.sh
boxplot_rmsd.sh		boxplot_rmsd.sh
boxplot_rmsd_compare_runs.sh		boxplot_rmsd_compare_runs.sh
boxplot_rmsd_teste_31out.sh		boxplot_rmsd_teste_31out.sh
clusterize.x		clusterize.x
computa_LN_distrib.sh		computa_LN_distrib.sh
computa_LN_distrib2.sh		computa_LN_distrib2.sh
compute_convergence_1.py		compute_convergence_1.py
compute_folded.py		compute_folded.py
compute_gdt.py		compute_gdt.py
compute_gdt_2.py		compute_gdt_2.py
compute_rmsd.py		compute_rmsd.py
compute_rmsd_2.py		compute_rmsd_2.py
compute_rmsd_3_teste.py		compute_rmsd_3_teste.py
compute_rmsd_point.py		compute_rmsd_point.py
convergence_plot_1UNC.sh		convergence_plot_1UNC.sh
convergence_plot_1UNC_avg.sh		convergence_plot_1UNC_avg.sh
correlation.py		correlation.py
create_plot2_backup.x		create_plot2_backup.x
create_plot_bkp.gp		create_plot_bkp.gp
create_plots_relative_metrics.x		create_plots_relative_metrics.x
ctremd.zip		ctremd.zip
deprecated-create_plot.gp		deprecated-create_plot.gp
dssp_go.x		dssp_go.x
dssp_go_1fme.py		dssp_go_1fme.py
dssp_go_1unc.py		dssp_go_1unc.py
dssp_go_specific.x		dssp_go_specific.x
dssp_plot.sh		dssp_plot.sh
em_andamento		em_andamento
folded_plot.sh		folded_plot.sh
gdt-from-Ttraj.x		gdt-from-Ttraj.x
gdt-from-Ttraj_md.x		gdt-from-Ttraj_md.x
gdt_min.sh		gdt_min.sh
gdt_min_avg.sh		gdt_min_avg.sh
gdt_ranges.py		gdt_ranges.py
generate_ncdf_total.x		generate_ncdf_total.x
generate_pdb_total.x		generate_pdb_total.x
generate_pdb_total_002OK.x		generate_pdb_total_002OK.x
generate_pdb_total_002toobig.x		generate_pdb_total_002toobig.x
generate_pdb_total_002toobig_md.x		generate_pdb_total_002toobig_md.x
generate_pdb_total_002toobig_with_10.x		generate_pdb_total_002toobig_with_10.x
generate_pdb_total_md (copy).x		generate_pdb_total_md (copy).x
generate_pdb_total_md.x		generate_pdb_total_md.x
generate_pdb_total_with_10.x		generate_pdb_total_with_10.x
generate_pdb_total_with_20.x		generate_pdb_total_with_20.x
graph_gdt_ranges.py		graph_gdt_ranges.py
graph_gdt_ranges_individual.py		graph_gdt_ranges_individual.py
graph_gdt_ranges_new.py		graph_gdt_ranges_new.py
graph_gdt_ranges_single.py		graph_gdt_ranges_single.py
graph_rmsd_ranges.py		graph_rmsd_ranges.py
graph_rmsd_ranges_new.py		graph_rmsd_ranges_new.py
group_energies.py		group_energies.py
outros_graficos.sh		outros_graficos.sh
pega_gdt_rmsd_1UNC		pega_gdt_rmsd_1UNC
probityScore.py		probityScore.py
radgyr-from-Ttraj.x		radgyr-from-Ttraj.x
radgyr-from-Ttraj_md.x		radgyr-from-Ttraj_md.x
rmsd-from-Ttraj.x		rmsd-from-Ttraj.x
rmsd-from-Ttraj_md.x		rmsd-from-Ttraj_md.x
rmsd_min.sh		rmsd_min.sh
rmsd_min_avg.sh		rmsd_min_avg.sh
rmsd_ranges.py		rmsd_ranges.py
run_EF.sh		run_EF.sh
run_EF_rem.sh		run_EF_rem.sh
top5.x		top5.x
verify_distribution.sh		verify_distribution.sh
verify_errors.sh		verify_errors.sh
verify_errors2.sh		verify_errors2.sh

paes/CuT-REMD

Folders and files

Latest commit

History