Simulating a nucleoprotein using MARTINI_v2 #2
satyajitkhatua09
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Nucleic acids
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Your initial temperature seems to be very low (close to 0 K). Better to provide initial velocities (gen_vel = yes). |
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I have a nucleoprotein that was parametrized with the Martinize Python scripts for protein and DNA (as in Advanced tutorial: protein-DNA complex](https://cgmartini.nl/docs/tutorials/Legacy/martini2/dna.html). But while running the simulations, It stuck in the equilibration step with the error log attached. The system with protein only is running okay.
As this is the first time I am using CG simulation and also using GROMACS MD engine, I find it very difficult to solve the errors. The following is the equilibration input:
integrator = md
dt = 0.010
nsteps = 200000
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 1000
nstenergy = 100
nstxout-compressed = 1000
compressed-x-precision = 100
cutoff-scheme = Verlet
nstlist = 10
ns_type = grid
pbc = xyz
verlet-buffer-tolerance = 0.005
coulombtype = reaction-field
rcoulomb = 1.1
epsilon_r = 15
vdw_type = cutoff
vdw-modifier = Potential-shift-verlet
rvdw = 1.1
tcoupl = v-rescale
tc-grps = System
tau_t = 2.0 ;0.5
ref_t = 300
Pcoupltype = isotropic
Pcoupl = berendsen
tau_p = 3.0
compressibility = 3e-4
ref_p = 1.0
refcoord-scaling = com
constraints = none
equil.log
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