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

Justin A. Lemkul jalemkul at vt.edu
Sun Dec 13 18:53:26 CET 2009

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:


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 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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