[gmx-users] Free energy pertubation

[David]

On Mon, 2002-08-19 at 22:04, Pedro Alexandre Lapido Loureiro wrote:
> Hello, 
> 
> 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?
In principle yes. Have you tried it out yet?
> 
> Cheers, Pedro.
> 
> --
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> UFRJ
> Brasil 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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