; OPTIONS FOR ELECTROSTATICS AND VDW
; Method for doing electrostatics
coulombtype = cut-off
coulomb-modifier = None
rcoulomb = 1.2
; Method for doing Van der Waals
vdw-type = cut-off
vdw-modifier = None
rvdw = 1.2
DispCorr = no
; Spacing for the PME/PPPM FFT grid
fourierspacing = 0.16
; 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 = no
; OPTIONS FOR WEAK COUPLING ALGORITHMS
; Temperature coupling
tcoupl = V-rescale
nsttcouple = -1
tc-grps = system
tau-t = 0.1
ref-t = 300
; Pressure coupling
Pcoupl = no
Pcoupltype = Isotropic
tau-p = 2.0
compressibility = 4.5e-5
ref-p = 1.0
; Scaling of reference coordinates, No, All or COM
refcoord_scaling = com
; GENERATE VELOCITIES FOR STARTUP RUN
gen-vel = yes
gen-temp = 300
gen-seed = 173529
; OPTIONS FOR BONDS
constraints = all-bonds
constraint-algorithm = Lincs
continuation = no
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-warnangle = 30
; ENERGY GROUP EXCLUSIONS
energygrp_excl = CNT CNT
; Non-equilibrium MD stuff
acc-grps =
accelerate =
freezegrps = CNT
freezedim = Y Y Y
cos-acceleration =
deform =