[gmx-users] DPOSRES not working

[Sergio Manzetti]

Hello, I am running 5 simulations with the given mdp: 

title = DNA in water stabilization 
cpp = /lib/cpp 
include = -I../top 
define = -DPOSRES 
integrator = md 
dt = 0.002 
nsteps = 10000000 
nstxout = 5000 
nstvout = 5000 
nstlog = 5000 
nstenergy = 300 
nstxout-compressed = 300 
compressed-x-grps = PRB SOL NA CL DNA 
energygrps = PRB SOL NA CL DNA 
nstlist = 10 
ns-type = grid 
rlist = 0.8 
coulombtype = PME 
rcoulomb = 0.8 
rvdw = 0.8 
tcoupl = V-Rescale 
tc-grps = System 
tau-t = 0.1 
ref-t = 310 
Pcoupl = No 
tau-p = 1.0 
compressibility = 4.5e-5 
ref-p = 1.0 
gen-vel = yes 
gen-temp = 310 
gen-seed = 17527 
constraints = all-bonds 


and still, the DNA splits into two.... 

Any ideas what could be wrong? 

Thanks 

Sergio Manzetti 

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