ERIKSSON, EMMA wrote:
Pcoupl = Parrinello-Rahman
pcoupltype = semiisotropic
tau_p = 1.0 1.0e-14
compressibility = 4.5e-5 4.5e-15
I would bet almost anything that this is the cause of your problem. How did you
come up with these bizarre values for tau_p and compressibility in the
z-dimension? I recall another post where there was an issue of z-drift like
this one. You're using a tau_p in the z-dimension of 1.0x10e-14 ps - I don't
even see how that's possible! It is certainly far too strenuous for P-R
coupling, where you should probably be using tau_p on the order of 5-10 ps. The
compressibility also doesn't make any sense to me. 4.5e-5 in all dimensions
should suffice.
-Justin
ref_p = 1.0 1.0
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
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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