From 55baf969634f73623d49807fa835d9d75cd45e90 Mon Sep 17 00:00:00 2001
From: Carlo Camilloni <carlo.camilloni@gmail.com>
Date: Sun, 16 Oct 2016 16:49:22 +0200
Subject: [PATCH] clean
---
.../tutorials/belfast-9a/system/#mdout.mdp.1# | 343 ------------------
.../tutorials/belfast-9a/system/#mdout.mdp.2# | 343 ------------------
.../tutorials/belfast-9a/system/#mdout.mdp.3# | 343 ------------------
.../tutorials/belfast-9a/system/#mdout.mdp.4# | 343 ------------------
.../tutorials/belfast-9a/system/#topol.tpr.1# | Bin 236428 -> 0 bytes
user-doc/tutorials/belfast-9a/system/nvt.mdp | 2 +-
6 files changed, 1 insertion(+), 1373 deletions(-)
delete mode 100644 user-doc/tutorials/belfast-9a/system/#mdout.mdp.1#
delete mode 100644 user-doc/tutorials/belfast-9a/system/#mdout.mdp.2#
delete mode 100644 user-doc/tutorials/belfast-9a/system/#mdout.mdp.3#
delete mode 100644 user-doc/tutorials/belfast-9a/system/#mdout.mdp.4#
delete mode 100644 user-doc/tutorials/belfast-9a/system/#topol.tpr.1#
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1#
deleted file mode 100644
index 0bcacab74..000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.1#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-; File 'mdout.mdp' was generated
-; By user: carlo (501)
-; On host: Carlos-MacBook-Pro.local
-; At date: Thu May 29 00:44:02 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include =
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = sd
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 1000
-; For exact run continuation or redoing part of a run
-init_step = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part = 1
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 10
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 10
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 10000
-nstvout = 10000
-nstfout = 0
-; Output frequency for energies to log file and energy file
-nstlog = 10000
-nstcalcenergy = -1
-nstenergy = 1000
-; Output frequency and precision for .xtc file
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps = protein
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme = Verlet
-; nblist update frequency
-nstlist = 10
-; ns algorithm (simple or grid)
-ns_type = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc = xyz
-periodic_molecules = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift = 0.0001
-; nblist cut-off
-rlist = 0.9
-; long-range cut-off for switched potentials
-rlistlong = -1
-nstcalclr = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = pme
-coulomb-modifier = Potential-shift-Verlet
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r = 1
-epsilon_rf = 1
-; Method for doing Van der Waals
-vdw-type = cut-off
-vdw-modifier = Potential-shift-Verlet
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Separate tables between energy group pairs
-energygrp-table =
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx = 0
-fourier_ny = 0
-fourier_nz = 0
-; EWALD/PME/PPPM parameters
-pme_order = 4
-ewald_rtol = 1e-05
-ewald_geometry = 3d
-epsilon_surface = 0
-optimize_fft = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha = 1
-gb_obc_beta = 0.8
-gb_obc_gamma = 4.85
-gb_dielectric_offset = 0.009
-sa_algorithm = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-tcoupl = No
-nsttcouple = -1
-nh-chain-length = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps = system
-; Time constant (ps) and reference temperature (K)
-tau_t = 1
-ref_t = 278
-; pressure coupling
-Pcoupl = No
-Pcoupltype = isotropic
-nstpcouple = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling = No
-
-; OPTIONS FOR QMMM calculations
-QMMM = no
-; Groups treated Quantum Mechanically
-QMMM-grps =
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
-; Optimization of QM subsystem
-bOPT =
-bTS =
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing =
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel = yes
-gen_temp = 278.0
-gen_seed = -1
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-continuation = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; WALLS
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall = 0
-wall_type = 9-3
-wall_r_linpot = -1
-wall-atomtype =
-wall-density =
-wall_ewald_zfac = 3
-
-; COM PULLING
-; Pull type: no, umbrella, constraint or constant-force
-pull = no
-
-; ENFORCED ROTATION
-; Enforced rotation: No or Yes
-rotation = no
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) and S to energy file
-nstorireout = 100
-
-; Free energy variables
-free-energy = no
-couple-moltype =
-couple-lambda0 = vdw-q
-couple-lambda1 = vdw-q
-couple-intramol = no
-init-lambda = 0
-init-lambda-state = -1
-delta-lambda = 0
-nstdhdl = 10
-fep-lambdas =
-mass-lambdas =
-coul-lambdas =
-vdw-lambdas =
-bonded-lambdas =
-restraint-lambdas =
-temperature-lambdas =
-calc-lambda-neighbors = 1
-init-lambda-weights =
-dhdl-print-energy = no
-sc-alpha = 0
-sc-power = 0
-sc-r-power = 6
-sc-sigma = 0.3
-sc-coul = no
-separate-dhdl-file = yes
-dhdl-derivatives = yes
-dh_hist_size = 0
-dh_hist_spacing = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-deform =
-
-; simulated tempering variables
-simulated-tempering = no
-simulated-tempering-scaling = geometric
-sim-temp-low = 300
-sim-temp-high = 300
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; AdResS parameters
-adress = no
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2#
deleted file mode 100644
index c09776c10..000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.2#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-; File 'mdout.mdp' was generated
-; By user: carlo (501)
-; On host: Carlos-MacBook-Pro.local
-; At date: Thu May 29 23:17:46 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include =
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = sd
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 1000
-; For exact run continuation or redoing part of a run
-init_step = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part = 1
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 10
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 10
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 10000
-nstvout = 10000
-nstfout = 0
-; Output frequency for energies to log file and energy file
-nstlog = 10000
-nstcalcenergy = -1
-nstenergy = 1000
-; Output frequency and precision for .xtc file
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps = protein
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme = Verlet
-; nblist update frequency
-nstlist = 10
-; ns algorithm (simple or grid)
-ns_type = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc = xyz
-periodic_molecules = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift = 0.0001
-; nblist cut-off
-rlist = 0.9
-; long-range cut-off for switched potentials
-rlistlong = -1
-nstcalclr = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = pme
-coulomb-modifier = Potential-shift-Verlet
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r = 1
-epsilon_rf = 1
-; Method for doing Van der Waals
-vdw-type = cut-off
-vdw-modifier = Potential-shift-Verlet
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Separate tables between energy group pairs
-energygrp-table =
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx = 0
-fourier_ny = 0
-fourier_nz = 0
-; EWALD/PME/PPPM parameters
-pme_order = 4
-ewald_rtol = 1e-05
-ewald_geometry = 3d
-epsilon_surface = 0
-optimize_fft = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha = 1
-gb_obc_beta = 0.8
-gb_obc_gamma = 4.85
-gb_dielectric_offset = 0.009
-sa_algorithm = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-tcoupl = No
-nsttcouple = -1
-nh-chain-length = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps = system
-; Time constant (ps) and reference temperature (K)
-tau_t = 1
-ref_t = 278
-; pressure coupling
-Pcoupl = No
-Pcoupltype = isotropic
-nstpcouple = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling = No
-
-; OPTIONS FOR QMMM calculations
-QMMM = no
-; Groups treated Quantum Mechanically
-QMMM-grps =
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
-; Optimization of QM subsystem
-bOPT =
-bTS =
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing =
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel = yes
-gen_temp = 278.0
-gen_seed = -1
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-continuation = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; WALLS
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall = 0
-wall_type = 9-3
-wall_r_linpot = -1
-wall-atomtype =
-wall-density =
-wall_ewald_zfac = 3
-
-; COM PULLING
-; Pull type: no, umbrella, constraint or constant-force
-pull = no
-
-; ENFORCED ROTATION
-; Enforced rotation: No or Yes
-rotation = no
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) and S to energy file
-nstorireout = 100
-
-; Free energy variables
-free-energy = no
-couple-moltype =
-couple-lambda0 = vdw-q
-couple-lambda1 = vdw-q
-couple-intramol = no
-init-lambda = 0
-init-lambda-state = -1
-delta-lambda = 0
-nstdhdl = 10
-fep-lambdas =
-mass-lambdas =
-coul-lambdas =
-vdw-lambdas =
-bonded-lambdas =
-restraint-lambdas =
-temperature-lambdas =
-calc-lambda-neighbors = 1
-init-lambda-weights =
-dhdl-print-energy = no
-sc-alpha = 0
-sc-power = 0
-sc-r-power = 6
-sc-sigma = 0.3
-sc-coul = no
-separate-dhdl-file = yes
-dhdl-derivatives = yes
-dh_hist_size = 0
-dh_hist_spacing = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-deform =
-
-; simulated tempering variables
-simulated-tempering = no
-simulated-tempering-scaling = geometric
-sim-temp-low = 300
-sim-temp-high = 300
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; AdResS parameters
-adress = no
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3#
deleted file mode 100644
index 36bc54605..000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.3#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-; File 'mdout.mdp' was generated
-; By user: carlo (501)
-; On host: Carlos-MacBook-Pro.local
-; At date: Thu May 29 23:17:47 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include =
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = sd
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 1000
-; For exact run continuation or redoing part of a run
-init_step = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part = 1
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 10
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 10
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 10000
-nstvout = 10000
-nstfout = 0
-; Output frequency for energies to log file and energy file
-nstlog = 10000
-nstcalcenergy = -1
-nstenergy = 1000
-; Output frequency and precision for .xtc file
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps = protein
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme = Verlet
-; nblist update frequency
-nstlist = 10
-; ns algorithm (simple or grid)
-ns_type = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc = xyz
-periodic_molecules = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift = 0.0001
-; nblist cut-off
-rlist = 0.9
-; long-range cut-off for switched potentials
-rlistlong = -1
-nstcalclr = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = pme
-coulomb-modifier = Potential-shift-Verlet
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r = 1
-epsilon_rf = 1
-; Method for doing Van der Waals
-vdw-type = cut-off
-vdw-modifier = Potential-shift-Verlet
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Separate tables between energy group pairs
-energygrp-table =
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx = 0
-fourier_ny = 0
-fourier_nz = 0
-; EWALD/PME/PPPM parameters
-pme_order = 4
-ewald_rtol = 1e-05
-ewald_geometry = 3d
-epsilon_surface = 0
-optimize_fft = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha = 1
-gb_obc_beta = 0.8
-gb_obc_gamma = 4.85
-gb_dielectric_offset = 0.009
-sa_algorithm = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-tcoupl = No
-nsttcouple = -1
-nh-chain-length = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps = system
-; Time constant (ps) and reference temperature (K)
-tau_t = 1
-ref_t = 278
-; pressure coupling
-Pcoupl = No
-Pcoupltype = isotropic
-nstpcouple = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling = No
-
-; OPTIONS FOR QMMM calculations
-QMMM = no
-; Groups treated Quantum Mechanically
-QMMM-grps =
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
-; Optimization of QM subsystem
-bOPT =
-bTS =
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing =
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel = yes
-gen_temp = 278.0
-gen_seed = -1
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-continuation = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; WALLS
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall = 0
-wall_type = 9-3
-wall_r_linpot = -1
-wall-atomtype =
-wall-density =
-wall_ewald_zfac = 3
-
-; COM PULLING
-; Pull type: no, umbrella, constraint or constant-force
-pull = no
-
-; ENFORCED ROTATION
-; Enforced rotation: No or Yes
-rotation = no
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) and S to energy file
-nstorireout = 100
-
-; Free energy variables
-free-energy = no
-couple-moltype =
-couple-lambda0 = vdw-q
-couple-lambda1 = vdw-q
-couple-intramol = no
-init-lambda = 0
-init-lambda-state = -1
-delta-lambda = 0
-nstdhdl = 10
-fep-lambdas =
-mass-lambdas =
-coul-lambdas =
-vdw-lambdas =
-bonded-lambdas =
-restraint-lambdas =
-temperature-lambdas =
-calc-lambda-neighbors = 1
-init-lambda-weights =
-dhdl-print-energy = no
-sc-alpha = 0
-sc-power = 0
-sc-r-power = 6
-sc-sigma = 0.3
-sc-coul = no
-separate-dhdl-file = yes
-dhdl-derivatives = yes
-dh_hist_size = 0
-dh_hist_spacing = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-deform =
-
-; simulated tempering variables
-simulated-tempering = no
-simulated-tempering-scaling = geometric
-sim-temp-low = 300
-sim-temp-high = 300
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; AdResS parameters
-adress = no
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4# b/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4#
deleted file mode 100644
index a26a8485d..000000000
--- a/user-doc/tutorials/belfast-9a/system/#mdout.mdp.4#
+++ /dev/null
@@ -1,343 +0,0 @@
-;
-; File 'mdout.mdp' was generated
-; By user: carlo (501)
-; On host: Carlos-MacBook-Pro.local
-; At date: Thu May 29 23:17:48 2014
-;
-
-; VARIOUS PREPROCESSING OPTIONS
-; Preprocessor information: use cpp syntax.
-; e.g.: -I/home/joe/doe -I/home/mary/roe
-include =
-; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
-define =
-
-; RUN CONTROL PARAMETERS
-integrator = sd
-; Start time and timestep in ps
-tinit = 0
-dt = 0.002
-nsteps = 1000
-; For exact run continuation or redoing part of a run
-init_step = 0
-; Part index is updated automatically on checkpointing (keeps files separate)
-simulation_part = 1
-; mode for center of mass motion removal
-comm-mode = Linear
-; number of steps for center of mass motion removal
-nstcomm = 10
-; group(s) for center of mass motion removal
-comm-grps =
-
-; LANGEVIN DYNAMICS OPTIONS
-; Friction coefficient (amu/ps) and random seed
-bd-fric = 0
-ld-seed = 1993
-
-; ENERGY MINIMIZATION OPTIONS
-; Force tolerance and initial step-size
-emtol = 10
-emstep = 0.01
-; Max number of iterations in relax-shells
-niter = 20
-; Step size (ps^2) for minimization of flexible constraints
-fcstep = 0
-; Frequency of steepest descents steps when doing CG
-nstcgsteep = 1000
-nbfgscorr = 10
-
-; TEST PARTICLE INSERTION OPTIONS
-rtpi = 0.05
-
-; OUTPUT CONTROL OPTIONS
-; Output frequency for coords (x), velocities (v) and forces (f)
-nstxout = 10000
-nstvout = 10000
-nstfout = 0
-; Output frequency for energies to log file and energy file
-nstlog = 10000
-nstcalcenergy = -1
-nstenergy = 1000
-; Output frequency and precision for .xtc file
-nstxtcout = 10
-xtc-precision = 1000
-; This selects the subset of atoms for the .xtc file. You can
-; select multiple groups. By default all atoms will be written.
-xtc-grps = protein
-; Selection of energy groups
-energygrps =
-
-; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (group: using charge groups, Verlet: particle based cut-offs)
-cutoff-scheme = Verlet
-; nblist update frequency
-nstlist = 10
-; ns algorithm (simple or grid)
-ns_type = grid
-; Periodic boundary conditions: xyz, no, xy
-pbc = xyz
-periodic_molecules = no
-; Allowed energy drift due to the Verlet buffer in kJ/mol/ps per atom,
-; a value of -1 means: use rlist
-verlet-buffer-drift = 0.0001
-; nblist cut-off
-rlist = 0.9
-; long-range cut-off for switched potentials
-rlistlong = -1
-nstcalclr = -1
-
-; OPTIONS FOR ELECTROSTATICS AND VDW
-; Method for doing electrostatics
-coulombtype = pme
-coulomb-modifier = Potential-shift-Verlet
-rcoulomb-switch = 0
-rcoulomb = 0.9
-; Relative dielectric constant for the medium and the reaction field
-epsilon_r = 1
-epsilon_rf = 1
-; Method for doing Van der Waals
-vdw-type = cut-off
-vdw-modifier = Potential-shift-Verlet
-; cut-off lengths
-rvdw-switch = 0
-rvdw = 0.9
-; Apply long range dispersion corrections for Energy and Pressure
-DispCorr = No
-; Extension of the potential lookup tables beyond the cut-off
-table-extension = 1
-; Separate tables between energy group pairs
-energygrp-table =
-; Spacing for the PME/PPPM FFT grid
-fourierspacing = 0.12
-; FFT grid size, when a value is 0 fourierspacing will be used
-fourier_nx = 0
-fourier_ny = 0
-fourier_nz = 0
-; EWALD/PME/PPPM parameters
-pme_order = 4
-ewald_rtol = 1e-05
-ewald_geometry = 3d
-epsilon_surface = 0
-optimize_fft = yes
-
-; IMPLICIT SOLVENT ALGORITHM
-implicit_solvent = No
-
-; GENERALIZED BORN ELECTROSTATICS
-; Algorithm for calculating Born radii
-gb_algorithm = Still
-; Frequency of calculating the Born radii inside rlist
-nstgbradii = 1
-; Cutoff for Born radii calculation; the contribution from atoms
-; between rlist and rgbradii is updated every nstlist steps
-rgbradii = 1
-; Dielectric coefficient of the implicit solvent
-gb_epsilon_solvent = 80
-; Salt concentration in M for Generalized Born models
-gb_saltconc = 0
-; Scaling factors used in the OBC GB model. Default values are OBC(II)
-gb_obc_alpha = 1
-gb_obc_beta = 0.8
-gb_obc_gamma = 4.85
-gb_dielectric_offset = 0.009
-sa_algorithm = Ace-approximation
-; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
-; The value -1 will set default value for Still/HCT/OBC GB-models.
-sa_surface_tension = 2.092
-
-; OPTIONS FOR WEAK COUPLING ALGORITHMS
-; Temperature coupling
-tcoupl = No
-nsttcouple = -1
-nh-chain-length = 10
-print-nose-hoover-chain-variables = no
-; Groups to couple separately
-tc-grps = system
-; Time constant (ps) and reference temperature (K)
-tau_t = 1
-ref_t = 278
-; pressure coupling
-Pcoupl = No
-Pcoupltype = isotropic
-nstpcouple = -1
-; Time constant (ps), compressibility (1/bar) and reference P (bar)
-tau_p = 0.5
-compressibility = 4.5e-5
-ref_p = 1.0
-; Scaling of reference coordinates, No, All or COM
-refcoord_scaling = No
-
-; OPTIONS FOR QMMM calculations
-QMMM = no
-; Groups treated Quantum Mechanically
-QMMM-grps =
-; QM method
-QMmethod =
-; QMMM scheme
-QMMMscheme = normal
-; QM basisset
-QMbasis =
-; QM charge
-QMcharge =
-; QM multiplicity
-QMmult =
-; Surface Hopping
-SH =
-; CAS space options
-CASorbitals =
-CASelectrons =
-SAon =
-SAoff =
-SAsteps =
-; Scale factor for MM charges
-MMChargeScaleFactor = 1
-; Optimization of QM subsystem
-bOPT =
-bTS =
-
-; SIMULATED ANNEALING
-; Type of annealing for each temperature group (no/single/periodic)
-annealing =
-; Number of time points to use for specifying annealing in each group
-annealing-npoints =
-; List of times at the annealing points for each group
-annealing-time =
-; Temp. at each annealing point, for each group.
-annealing-temp =
-
-; GENERATE VELOCITIES FOR STARTUP RUN
-gen_vel = yes
-gen_temp = 278.0
-gen_seed = -1
-
-; OPTIONS FOR BONDS
-constraints = all-bonds
-; Type of constraint algorithm
-constraint-algorithm = Lincs
-; Do not constrain the start configuration
-continuation = no
-; Use successive overrelaxation to reduce the number of shake iterations
-Shake-SOR = no
-; Relative tolerance of shake
-shake-tol = 0.0001
-; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
-; Number of iterations in the final step of LINCS. 1 is fine for
-; normal simulations, but use 2 to conserve energy in NVE runs.
-; For energy minimization with constraints it should be 4 to 8.
-lincs-iter = 2
-; Lincs will write a warning to the stderr if in one step a bond
-; rotates over more degrees than
-lincs-warnangle = 30
-; Convert harmonic bonds to morse potentials
-morse = no
-
-; ENERGY GROUP EXCLUSIONS
-; Pairs of energy groups for which all non-bonded interactions are excluded
-energygrp-excl =
-
-; WALLS
-; Number of walls, type, atom types, densities and box-z scale factor for Ewald
-nwall = 0
-wall_type = 9-3
-wall_r_linpot = -1
-wall-atomtype =
-wall-density =
-wall_ewald_zfac = 3
-
-; COM PULLING
-; Pull type: no, umbrella, constraint or constant-force
-pull = no
-
-; ENFORCED ROTATION
-; Enforced rotation: No or Yes
-rotation = no
-
-; NMR refinement stuff
-; Distance restraints type: No, Simple or Ensemble
-disre = No
-; Force weighting of pairs in one distance restraint: Conservative or Equal
-disre-weighting = Conservative
-; Use sqrt of the time averaged times the instantaneous violation
-disre-mixed = no
-disre-fc = 1000
-disre-tau = 0
-; Output frequency for pair distances to energy file
-nstdisreout = 100
-; Orientation restraints: No or Yes
-orire = no
-; Orientation restraints force constant and tau for time averaging
-orire-fc = 0
-orire-tau = 0
-orire-fitgrp =
-; Output frequency for trace(SD) and S to energy file
-nstorireout = 100
-
-; Free energy variables
-free-energy = no
-couple-moltype =
-couple-lambda0 = vdw-q
-couple-lambda1 = vdw-q
-couple-intramol = no
-init-lambda = 0
-init-lambda-state = -1
-delta-lambda = 0
-nstdhdl = 10
-fep-lambdas =
-mass-lambdas =
-coul-lambdas =
-vdw-lambdas =
-bonded-lambdas =
-restraint-lambdas =
-temperature-lambdas =
-calc-lambda-neighbors = 1
-init-lambda-weights =
-dhdl-print-energy = no
-sc-alpha = 0
-sc-power = 0
-sc-r-power = 6
-sc-sigma = 0.3
-sc-coul = no
-separate-dhdl-file = yes
-dhdl-derivatives = yes
-dh_hist_size = 0
-dh_hist_spacing = 0.1
-
-; Non-equilibrium MD stuff
-acc-grps =
-accelerate =
-freezegrps =
-freezedim =
-cos-acceleration = 0
-deform =
-
-; simulated tempering variables
-simulated-tempering = no
-simulated-tempering-scaling = geometric
-sim-temp-low = 300
-sim-temp-high = 300
-
-; Electric fields
-; Format is number of terms (int) and for all terms an amplitude (real)
-; and a phase angle (real)
-E-x =
-E-xt =
-E-y =
-E-yt =
-E-z =
-E-zt =
-
-; AdResS parameters
-adress = no
-
-; User defined thingies
-user1-grps =
-user2-grps =
-userint1 = 0
-userint2 = 0
-userint3 = 0
-userint4 = 0
-userreal1 = 0
-userreal2 = 0
-userreal3 = 0
-userreal4 = 0
diff --git a/user-doc/tutorials/belfast-9a/system/#topol.tpr.1# b/user-doc/tutorials/belfast-9a/system/#topol.tpr.1#
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diff --git a/user-doc/tutorials/belfast-9a/system/nvt.mdp b/user-doc/tutorials/belfast-9a/system/nvt.mdp
index 8a27d287d..af7fdfb90 100644
--- a/user-doc/tutorials/belfast-9a/system/nvt.mdp
+++ b/user-doc/tutorials/belfast-9a/system/nvt.mdp
@@ -221,7 +221,7 @@ Shake-SOR = no
; Relative tolerance of shake
shake-tol = 0.0001
; Highest order in the expansion of the constraint coupling matrix
-lincs-order = 4
+lincs-order = 6
; Number of iterations in the final step of LINCS. 1 is fine for
; normal simulations, but use 2 to conserve energy in NVE runs.
; For energy minimization with constraints it should be 4 to 8.
--
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