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

Fabian Casteblanco fabian.casteblanco at gmail.com
Thu Oct 6 19:05:10 CEST 2011

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

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