; VARIOUS PREPROCESSING OPTIONS =
title = BMW-Martini
; RUN CONTROL PARAMETERS =
integrator = md
; start time and timestep in ps =
tinit = 0.0
dt = 0.020
nsteps = 5000
; number of steps for center of mass motion removal =
nstcomm = 1
;comm-grps = DPPC WD
; OUTPUT CONTROL OPTIONS =
; Output frequency for coords (x), velocities (v) and forces (f) =
nstxout = 0
nstvout = 0
nstfout = 0
; Output frequency for energies to log file and energy file =
nstlog = 1000
nstenergy = 1000
; Output frequency and precision for xtc file =
nstxtcout = 1000
xtc_precision = 100
; This selects the subset of atoms for the xtc file. You can =
; select multiple groups. By default all atoms will be written. =
xtc-grps =
; Selection of energy groups =
energygrps = SOL NON
energygrp_table = SOL SOL NON NON SOL NON
; please try not to change the following parts, they define the
; force-field interactions
; Force field parameters begin
; NEIGHBORSEARCHING PARAMETERS =
; nblist update frequency =
nstlist = 10
; ns algorithm (simple or grid) =
ns_type = grid
; Periodic boundary conditions: xyz or none =
pbc = xyz
; nblist cut-off =
rlist = 1.4
; OPTIONS FOR ELECTROSTATICS AND VDW =
; Method for doing electrostatics =
coulombtype = pme
fourierspacing = 0.2
pme_order = 6
;rcoulomb_switch = 0.0
rcoulomb = 1.4
; Dielectric constant (DC) for cut-off or DC of reaction field =
epsilon_r = 1.3
; Method for doing Van der Waals =
vdw_type = User
; cut-off lengths =
;rvdw_switch = 1.0
rvdw = 1.4
; Apply long range dispersion corrections for Energy and Pressure =
DispCorr = No
; Force field parameters end
; OPTIONS FOR WEAK COUPLING ALGORITHMS =
; Temperature coupling =
tcoupl = Berendsen
; Groups to couple separately =
tc-grps = System
; Time constant (ps) and reference temperature (K) =
tau_t = 0.2
ref_t = 300
; Pressure coupling =
Pcoupl = Berendsen
Pcoupltype = semiisotropic
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p = 2.0 2.0
compressibility = 3e-5 3e-5
ref_p = 1.0 1.0
; GENERATE VELOCITIES FOR STARTUP RUN =
gen_vel = yes
gen_temp = 105
gen_seed = 473529
; OPTIONS FOR BONDS =
constraints = none
; Type of constraint algorithm =
constraint_algorithm = Lincs
; Do not constrain the start configuration =
unconstrained_start = no
; Highest order in the expansion of the constraint coupling matrix =
lincs_order = 4
; Lincs will write a warning to the stderr if in one step a bond =
; rotates over more degrees than =
lincs_warnangle = 30