Justin A. Lemkul wrote:
Shyno Mathew wrote:
Hello,
I am little confused about the values to be used for tau_t and tau_p.
For sd integrator, the manual suggest to use tau_t as 2 ps and the
default value for tau_p is 1 ps. I am using PME for electrostatics
But I read in the mailing list that tau_p has to be higher than tau_t.
can some one comment on this issue?
Do not confuse "default" with "recommended" for any parameter. Some
values are set based on common usage, others are set based on certain
assumptions. The tau_* values are time constants for their respective
algorithms. You should decide on the parameters to use based on your
knowledge of the algorithms you seek to you.
"...seek to use." Apparently I cannot proofread today ;)
-Justin
--
========================================
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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