On 10/9/12 11:31 AM, [email protected] 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
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.
An .mdp file would be helpful.
The failure is coming from the done_iterating() function in
src/mdlib/iteratedconstraints.c, and there are actually quite extensive comments
in the code about what the function is doing. Perhaps you can deduce some
useful information from the description there.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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