2 ; File 'mdout.mdp' was generated
3 ; By user: alexxy (1000)
5 ; At date: Wed Oct 12 02:06:35 2011
8 ; VARIOUS PREPROCESSING OPTIONS
9 ; Preprocessor information: use cpp syntax.
10 ; e.g.: -I/home/joe/doe -I/home/mary/roe
12 ; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
15 ; RUN CONTROL PARAMETERS
17 ; Start time and timestep in ps
21 ; For exact run continuation or redoing part of a run
23 ; Part index is updated automatically on checkpointing (keeps files separate)
25 ; mode for center of mass motion removal
27 ; number of steps for center of mass motion removal
29 ; group(s) for center of mass motion removal
32 ; LANGEVIN DYNAMICS OPTIONS
33 ; Friction coefficient (amu/ps) and random seed
37 ; ENERGY MINIMIZATION OPTIONS
38 ; Force tolerance and initial step-size
41 ; Max number of iterations in relax_shells
43 ; Step size (ps^2) for minimization of flexible constraints
45 ; Frequency of steepest descents steps when doing CG
49 ; TEST PARTICLE INSERTION OPTIONS
52 ; OUTPUT CONTROL OPTIONS
53 ; Output frequency for coords (x), velocities (v) and forces (f)
57 ; Output frequency for energies to log file and energy file
61 ; Output frequency and precision for .xtc file
64 ; This selects the subset of atoms for the .xtc file. You can
65 ; select multiple groups. By default all atoms will be written.
67 ; Selection of energy groups
70 ; NEIGHBORSEARCHING PARAMETERS
71 ; nblist update frequency
73 ; ns algorithm (simple or grid)
75 ; Periodic boundary conditions: xyz, no, xy
77 periodic_molecules = no
80 ; long-range cut-off for switched potentials
83 ; OPTIONS FOR ELECTROSTATICS AND VDW
84 ; Method for doing electrostatics
88 ; Relative dielectric constant for the medium and the reaction field
91 ; Method for doing Van der Waals
96 ; Apply long range dispersion corrections for Energy and Pressure
98 ; Extension of the potential lookup tables beyond the cut-off
100 ; Seperate tables between energy group pairs
102 ; Spacing for the PME/PPPM FFT grid
103 fourierspacing = 0.12
104 ; FFT grid size, when a value is 0 fourierspacing will be used
108 ; EWALD/PME/PPPM parameters
115 ; IMPLICIT SOLVENT ALGORITHM
116 implicit_solvent = No
118 ; GENERALIZED BORN ELECTROSTATICS
119 ; Algorithm for calculating Born radii
121 ; Frequency of calculating the Born radii inside rlist
123 ; Cutoff for Born radii calculation; the contribution from atoms
124 ; between rlist and rgbradii is updated every nstlist steps
126 ; Dielectric coefficient of the implicit solvent
127 gb_epsilon_solvent = 80
128 ; Salt concentration in M for Generalized Born models
130 ; Scaling factors used in the OBC GB model. Default values are OBC(II)
134 gb_dielectric_offset = 0.009
135 sa_algorithm = Ace-approximation
136 ; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
137 ; The value -1 will set default value for Still/HCT/OBC GB-models.
138 sa_surface_tension = -1
140 ; OPTIONS FOR WEAK COUPLING ALGORITHMS
141 ; Temperature coupling
145 ; Groups to couple separately
147 ; Time constant (ps) and reference temperature (K)
152 Pcoupltype = isotropic
154 ; Time constant (ps), compressibility (1/bar) and reference P (bar)
156 compressibility = 4.5e-5
158 ; Scaling of reference coordinates, No, All or COM
159 refcoord_scaling = No
160 ; Random seed for Andersen thermostat
161 andersen_seed = 815131
163 ; OPTIONS FOR QMMM calculations
165 ; Groups treated Quantum Mechanically
185 ; Scale factor for MM charges
186 MMChargeScaleFactor = 1
187 ; Optimization of QM subsystem
191 ; SIMULATED ANNEALING
192 ; Type of annealing for each temperature group (no/single/periodic)
194 ; Number of time points to use for specifying annealing in each group
196 ; List of times at the annealing points for each group
198 ; Temp. at each annealing point, for each group.
201 ; GENERATE VELOCITIES FOR STARTUP RUN
208 ; Type of constraint algorithm
209 constraint-algorithm = Lincs
210 ; Do not constrain the start configuration
212 ; Use successive overrelaxation to reduce the number of shake iterations
214 ; Relative tolerance of shake
216 ; Highest order in the expansion of the constraint coupling matrix
218 ; Number of iterations in the final step of LINCS. 1 is fine for
219 ; normal simulations, but use 2 to conserve energy in NVE runs.
220 ; For energy minimization with constraints it should be 4 to 8.
222 ; Lincs will write a warning to the stderr if in one step a bond
223 ; rotates over more degrees than
225 ; Convert harmonic bonds to morse potentials
228 ; ENERGY GROUP EXCLUSIONS
229 ; Pairs of energy groups for which all non-bonded interactions are excluded
233 ; Number of walls, type, atom types, densities and box-z scale factor for Ewald
242 ; Pull type: no, umbrella, constraint or constant_force
245 ; NMR refinement stuff
246 ; Distance restraints type: No, Simple or Ensemble
248 ; Force weighting of pairs in one distance restraint: Conservative or Equal
249 disre-weighting = Conservative
250 ; Use sqrt of the time averaged times the instantaneous violation
254 ; Output frequency for pair distances to energy file
256 ; Orientation restraints: No or Yes
258 ; Orientation restraints force constant and tau for time averaging
262 ; Output frequency for trace(SD) and S to energy file
264 ; Dihedral angle restraints: No or Yes
268 ; Free energy control stuff
277 separate-dhdl-file = yes
278 dhdl-derivatives = yes
280 dh_hist_spacing = 0.1
282 couple-lambda0 = vdw-q
283 couple-lambda1 = vdw-q
286 ; Non-equilibrium MD stuff
295 ; Format is number of terms (int) and for all terms an amplitude (real)
296 ; and a phase angle (real)
304 ; User defined thingies