[gmx-users] Re: Tcoupl default setting

Mark Abraham Mark.Abraham at anu.edu.au
Sat Apr 30 10:33:20 CEST 2011

On 4/30/2011 4:47 AM, Charlie Forde wrote:
> Thank you Mark for your response,
> In carrying out the test you recommended I realised that I had set the 
> integrator to sd, in such a case the tcoupl parameter is ignored. This 
> explains my well behave temperature in the absence of setting a tcoupl 
> option. When I wrote the input file originally (months ago) I must 
> have known what I was doing but then we live, we learn, we forget.

Sure. Next time, if you post your .mdp file, someone will likely spot 
that for you...


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110430/a8a46132/attachment.html>

More information about the gromacs.org_gmx-users mailing list