[gmx-users] tau_t and tau_p values

[Justin A. Lemkul]

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

-- 
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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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