VOTCA USER MANUAL August 31, 2014 Version: 1.2.4 (867f09edac05) Programs version: 44f48249bf70 c VOTCA development team www.votca.org Contents 1 Introduction 1 2 Theoretical background 3 2.1 Mapping .......................................... 3 2.2 Boltzmann inversion ................................... 4 2.2.1 Separation of bonded and non-bonded degrees of freedom .......... 5 2.3 Iterative methods ..................................... 6 2.4 Iterative Boltzmann Inversion .............................. 6 2.5 Inverse Monte Carlo ................................... 6 2.6 Force Matching ...................................... 7 3 Input files 9 3.1 Mapping files ....................................... 9 3.2 Verification of a mapping ................................ 10 3.3 Advanced topology handling ............................... 10 3.4 Trajectories ........................................ 12 3.5 Setting files ........................................ 12 3.6 Table formats ....................................... 13 4 Preparing coarse-grained runs 15 4.1 Generating a topology file for a coarse-grained run .................. 15 4.2 Post-processing of the potential ............................. 15 4.2.1 Clipping of poorly sampled regions ....................... 16 4.2.2 Resampling .................................... 16 4.2.3 Extrapolation ................................... 16 4.2.4 Exporting the table ............................... 16 4.2.5 An example on non-bonded interactions .................... 17 4.3 Alternatives ........................................ 18 5 Boltzmann Inversion 19 5.1 Generating exclusion lists ................................ 19 5.2 Statistical analysis .................................... 20 5.2.1 Distribution functions and tabulated potentials ................ 20 5.2.2 Correlation analysis ............................... 21 6 Force matching 23 6.1 Program input ...................................... 23 6.2 Program output ...................................... 24 6.3 Integration and extrapolation of .force files ...................... 24 iii iv CONTENTS 7 Iterative methods 25 7.1 Iterative workflow control ................................ 25 7.1.1 Preparing the run ................................ 26 7.1.2 Starting the iterative process .......................... 27 7.1.3 Restarting and continuing ............................ 27 7.2 Iterative Boltzmann Inversion .............................. 29 7.2.1 Input preparation ................................ 29 7.3 Inverse Monte Carlo ................................... 29 7.3.1 General considerations .............................. 29 7.3.2 Additional mapping for statistics ........................ 29 7.3.3 Correlation groups ................................ 30 7.4 Pressure correction .................................... 30 7.4.1 Simple pressure correction ............................ 31 7.4.2 Advanced pressure correction .......................... 31 7.4.3 Runtime optimization .............................. 31 7.5 Thermodynamic force .................................. 32 8 ESPResSo interface 35 8.1 Running IBI with ESPResSo .............................. 35 9 Advanced topics 37 9.1 Customization ...................................... 37 9.2 Used external packages .................................. 38 9.2.1 GroMaCS ..................................... 38 9.2.2 ESPResSo ..................................... 38 9.2.3 Gnuplot ...................................... 38 9.2.4 GNU Octave ................................... 38 9.2.5 Matlab ...................................... 38 9.2.6 NumPy ...................................... 38 10 Reference 39 10.1 Programs ......................................... 39 10.1.1 csg_boltzmann .................................. 39 10.1.2 csg_call ...................................... 39 10.1.3 csg_density .................................... 40 10.1.4 csg_dump ..................................... 40 10.1.5 csg_fmatch .................................... 40 10.1.6 csg_gmxtopol .................................. 41 10.1.7 csg_imcrepack .................................. 41 10.1.8 csg_inverse .................................... 41 10.1.9 csg_map ..................................... 42 10.1.10 csg_part_dist .................................. 42 10.1.11 csg_property ................................... 42 10.1.12 csg_resample ................................... 43 10.1.13 csg_stat ...................................... 43 10.1.14 multi_g_rdf ................................... 44 10.2 Mapping file ........................................ 44 10.3 Settings file ........................................ 45 10.3.1 Interaction options ................................ 47 10.4 Scripts ........................................... 50 10.4.1 add_pot_generic.sh ............................... 52 10.4.2 add_POT.pl ................................... 52 10.4.3 apply_prefactor.pl ................................ 52 10.4.4 calc_density_gromacs.sh ............................ 52 CONTENTS v 10.4.5 calc_pressure_espresso.sh ............................ 52 10.4.6 calc_pressure_gromacs.sh ............................ 53 10.4.7 calc_rdf_espresso.sh ............................... 53 10.4.8 calc_rdf_generic.sh ............................... 53 10.4.9 calc_thermforce.sh ................................ 53 10.4.10 configuration_compare.py ............................ 54 10.4.11 convergence_check_default.sh ......................... 54 10.4.12 density_symmetrize.py ............................. 54 10.4.13 dpot_crop.pl ................................... 54 10.4.14 dpot_shift_bo.pl ................................. 55 10.4.15 dpot_shift_nb.pl ................................. 55 10.4.16 dummy.sh ..................................... 55 10.4.17 functions_common.sh .............................. 55 10.4.18 functions_espresso.sh .............................. 56 10.4.19 functions_gromacs.sh .............................. 56 10.4.20 imc_purify.sh ................................... 57 10.4.21 imc_stat_generic.sh ............................... 57 10.4.22 initialize_step_generic_espresso.sh ...................... 57 10.4.23 initialize_step_generic_gromacs.sh ...................... 58 10.4.24 initialize_step_generic.sh ............................ 58 10.4.25 inverse.sh ..................................... 58 10.4.26 linsolve.m ..................................... 58 10.4.27 linsolve.octave .................................. 59 10.4.28 linsolve.py ..................................... 59 10.4.29 merge_tables.pl ................................. 59 10.4.30 postadd_acc_convergence.sh .......................... 59 10.4.31 postadd_convergence.sh ............................. 59 10.4.32 postadd_copyback.sh .............................. 60 10.4.33 postadd_dummy.sh ............................... 60 10.4.34 postadd_overwrite.sh .............................. 60 10.4.35 postadd_plot.sh ................................. 60 10.4.36 post_add.sh ................................... 60 10.4.37 post_add_single.sh ............................... 61 10.4.38 post_update_generic.sh ............................. 61 10.4.39 post_update_generic_single.sh ......................... 61 10.4.40 postupd_pressure.sh ............................... 61 10.4.41 postupd_scale.sh ................................. 61 10.4.42 postupd_smooth.sh ............................... 62 10.4.43 postupd_splinesmooth.sh ............................ 62 10.4.44 potential_to_espresso.sh ............................ 62 10.4.45 potential_to_gromacs.sh ............................ 62 10.4.46 prepare_generic_espresso.sh .......................... 63 10.4.47 prepare_generic_gromacs.sh .......................... 63 10.4.48 prepare_generic.sh ................................ 63 10.4.49 prepare_generic_single.sh ............................ 63 10.4.50 prepare_ibm.sh .................................. 63 10.4.51 prepare_imc.sh .................................. 64 10.4.52 pressure_cor_simple.pl ............................. 64 10.4.53 pressure_cor_wjk.pl ............................... 64 10.4.54 RDF_to_POT.pl ................................ 64 10.4.55 resample_target.sh ................................ 65 10.4.56 run_espresso.sh ................................. 65 10.4.57 run_gromacs.sh ................................. 65 10.4.58 solve_matlab.sh ................................. 66 vi CONTENTS 10.4.59 solve_numpy.sh ................................. 66 10.4.60 solve_octave.sh .................................. 66 10.4.61 table_compare.pl ................................. 66 10.4.62 table_dummy.sh ................................. 66 10.4.63 table_extrapolate.pl ............................... 67 10.4.64 table_getsubset.py ................................ 67 10.4.65 table_get_value.pl ................................ 67 10.4.66 table_integrate.pl ................................ 67 10.4.67 table_linearop.pl ................................. 68 10.4.68 tables_jackknife.pl ................................ 68 10.4.69 table_smooth_borders.py ............................ 68 10.4.70 table_smooth.pl ................................. 68 10.4.71 table_to_tab.pl ................................. 68 10.4.72 table_to_xvg.pl ................................. 69 10.4.73 tag_file.sh .................................... 69 10.4.74 update_ibi_pot.pl ................................ 69 10.4.75 update_ibi.sh ................................... 69 10.4.76 update_ibi_single.sh .............................. 69 10.4.77 update_ibm.sh .................................