[gmx-users] Re: v-rescale

[Peter C. Lai]

On 2012-09-20 12:18:02AM -0700, Ladasky wrote:
> Hi Peter,
> 
> Thanks for your response.
> 
> Rather than dragging this thread too far off-topic, I'll direct you back to
> my thread, where I have just posted additional details.  I took a warning
> message from GROMACS a bit too literally and it caused me to use conditions
> that blew up my simulations.
> 
> I am interested in your protocol for "the typical equilibration."  If this
> is in fact standardized, do you have a reference?  It doesn't match up with
> anything in the tutorial files I have been using to run my own simulations. 
> Admittedly, those files are from GROMACS 3.3, and the procedures may be a
> bit out of date.
> 

Generally it's probably not a good idea to rely on tutorials designed 
around 3.3 when a google search for gromacs tutorial shows a series of 4.5.x 
tutorials written by Justin himself, with explanations of why certain steps
are conducted. (also when certain features may be implemented differently,
such as the introduction of the v-rescale thermostat).

-- 
==================================================================
Peter C. Lai			| University of Alabama-Birmingham
Programmer/Analyst		| KAUL 752A
Genetics, Div. of Research	| 705 South 20th Street
pcl at uab.edu			| Birmingham AL 35294-4461
(205) 690-0808			|
==================================================================