[gmx-users] tau_t and tau_p values

Justin A. Lemkul jalemkul at vt.edu
Wed Apr 11 18:45:08 CEST 2012

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.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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