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

[Fabian Casteblanco]

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