[gmx-users] Clarity on TI free energy terms

[Hannes Loeffler]

On Wed, 1 Jun 2016 16:15:31 +0000
"Nash, Anthony" <a.nash at ucl.ac.uk> wrote:

> In the mean while, do you know of any tutorials (besides the methane
> in water FE tutorial) regarding TI for amino acid substitution? 

I am not aware of one.  You could try
http://www.alchemistry.org/


> And by “q_off” and “vdw_on/off”, I assume you are referring to the
> ‘value’ of the couple-lambda0: parameter?

No.  I'm referring to the respective lambda paths.


Cheers,
Hannes.