[gmx-users] Re: Question about Justin's Free Energy Tutorial

[Fabian Casteblanco]

Thank you guys for your help.   I appreciate it.

On Thu, Oct 6, 2011 at 1:05 PM, Fabian Casteblanco
<fabian.casteblanco at gmail.com> wrote:
> Hello Justin,
>
> I have a question about your tutorial.  If I want to mutate one small
> group of a molecule, I would have to not provide 'couple_lambda0' and
> 'couple_lambda1', correct?  I would essentially have to follow sec
> 5.7.4 in the Gromacs manual and I have to actually provide all state A
> variable and all state B variables.  Gromacs would calculate the new B
> state parameters for bond lengths, angles, etc, correct?  Are there
> any other major differences to account for?
>
> --
> Best regards,
>
> Fabian F. Casteblanco
> Rutgers University --
> E:  fabian.casteblanco at gmail.com
>



-- 
Best regards,

Fabian F. Casteblanco
Rutgers University --
Chemical Engineering PhD Student
C: +908 917 0723
E:  fabian.casteblanco at gmail.com