I have not much experience with Gromacs, although I have
worked for years on molecular simulations. I am trying to
run a NPT simulation of 1000 SPCE water molecules at 293 K
with the opls force field. I equilibrated the system first
during 1 ns using a velocity rescale thermostat, a
Berendsen barostat, and a leap-frog integration method.
Then I run a simulation using the md-vv-avek integration
method, a Nose-Hoover thermostat, and a MTTK barostat. I
have tried to change different parameters of the
simulation, but after some steps I always obtain the
following error:
Fatal error:
Could not converge NPT constraints
Anybody can help to explain what happens? I can provide
input files if needed.
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