[gmx-users] Equilibration step not moving forward
Deepanshi
sdeepanshi293 at gmail.com
Tue Feb 5 07:30:14 CET 2019
Hello,
I am trying to equilibrate a bilayer vesicle which I have prepared using
martini maker of charmm-GUI. The vesicle is made up of POPC and has around
3000 lipids. I am trying to equilibrate the system but steps are not
moving forward and I am stuck at this point. Here are the details of the
.mdp file which I am using for this step:
define = -DVESICLE_LIPIDTAIL_R=2.00
integrator = sd
tinit = 0.0
dt = 0.010
nsteps = 1000000
nstlog = 1000
nstenergy = 1000
nstxout-compressed = 1000
compressed-x-precision = 100
cutoff-scheme = Verlet
nstlist = 20
ns_type = grid
pbc = xyz
verlet-buffer-tolerance = 0.005
epsilon_r = 15
coulombtype = reaction-field
rcoulomb = 1.1
vdw_type = cutoff
vdw-modifier = Potential-shift-verlet
rvdw = 1.1
tc-grps = system
tau_t = 4.0
ref_t = 310
; Pressure coupling:
Pcoupl = no
; GENERATE VELOCITIES FOR STARTUP RUN:
gen_vel = yes
gen_temp = 310
gen_seed = 1549004057
refcoord_scaling = all
Thank you.
Best Regards.
Zara.
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