[gmx-users] 1-4 ineractions in double precision

[Justin A. Lemkul]

Jessé Nóbrega wrote:

> 
> Tcoupl : V-rescale
> 
> tau_t : 0.1 0.1 0.1
> 
> tc-grps: protein SOL CL-
> 
> ref_t : 300 300 300

The most immediate concern to me (besides trying to alter the table-extension) 
is here.  Never couple solvent and ions separately.  Please see the following:

http://www.gromacs.org/Documentation/Terminology/Thermostats

Also, do you get any notes from grompp?  I hadn't seen the use of : in place of 
= to specify parameters in the .mdp file, and when I tried it, several of my 
settings (notably tcoupl, pcoupl, and coulombtype) somehow got ignored.  Check 
your mdout.mdp to make sure you are using the parameters you think you are!

-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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