[gmx-users] Free energy pertubation

[Pedro Alexandre Lapido Loureiro]

Citando Alessandra Villa <A.Villa at chem.rug.nl>:

> 
> Hi, 
> 
> did you put free_energy=yes and delta_lambda not equal to zero? 
Yes.

> 
> 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.
  
Thank you for your reply, Alessandra.

Regards,

Pedro.

--
Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica
UFRJ
Brasil