[gmx-users] Free energy pertubation
A.Villa at chem.rug.nl
Tue Aug 20 14:50:08 CEST 2002
> Citando Alessandra Villa <A.Villa at chem.rug.nl>:
> > Hi,
> > did you put free_energy=yes and delta_lambda not equal to zero?
> > Are the LJ parameters or the charges of state A different from the one
> > of state B?
> I want them to be, but I don't know exactly how to do this: I want to "grow"
> the molecules from zero LJ/charge parameters to their full value, so they are
> slowly inserted in the membrane interior.
So in your *ipt file you have something like this :
; nr type resnr residue atom cgnr charge mass typeB
1 DUM 1 dum C65 10 0.0 12.011 C 0.000
where DUM is an atom with zero LJ/charge parameters
does it work?
did you look what the log file says?
> Thank you for your reply, Alessandra.
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
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