Thank you,
At the end the problem was solved just increasing the time
coupling constant of the barostat tau_p. The original
value of 0.15 that I set at the beginning was too small,
with 0.5 works fine.
On Tue, 09 Oct 2012 14:05:43 -0400
Justin Lemkul wrote:
On 10/9/12 11:31 AM, juan-man
On 10/9/12 11:31 AM, juan-manuel.casti...@mv.uni-kl.de wrote:
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
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
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