[gmx-users] Free energy pertubation

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Mon Aug 19 22:04:49 CEST 2002


I want to use the FEP method to insert molecules in a DPPC bilayer, by slowly
growing them.
I have followed the instructions on the manual (two sets of parameters for the
same atoms in the .itp file and free_energy=yes in the .mdp file).
I think this will tell GROMACS to grow the molecules while lambda is increasing
by delta_lambda.
Am I right?

Cheers, Pedro.

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

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