[gmx-users] Re: Free energy

[David Mobley]

Dear Eudes,

I don't have time to provide personalized help with this at present.
You'll be better off writing the gromacs forum. You may also want to
refer to the general information on performing free energy
calculations at http://www.alchemistry.org and previous posts on the
gromacs users list. I have personally done ethanol hydration free
energies myself with no problems, so if you are getting wrong values
it is probably because you have done something wrong -- most likely a
question I have already answered on the users list or at
alchemistry.org.

Best wishes,
David


On Tue, Apr 8, 2008 at 11:28 AM, Eudes Fileti <fileti at ufabc.edu.br> wrote:
> Dear Mobley
> I'm sorry for writing you (instead to gmx-forum).
>
> I have read your tutorial on the free energy for methane and I reproduced
> the results that you presented there.
>
> However, now I am trying a slightly more complicated system
>  (ethanol) and I can not performed the calculation. The results that I am
> getting,
> (using the same  protocol that you used at JPCB 111,2242)
> are very larger than the typical values (on the order of 10E+05).
> Moreover the simulations only conclude for values of init_lamba lower than
> 0.60,
>  for higher values, the simulation chashes with segmentation fault)
>
> I send you my .top and .mdp files.
>
> If you can help me I will very grateful
>
> Thanks
> eef
>
> --
> _______________________________________
>  Eudes Eterno Fileti
> Centro de Ciência Naturais e Humanas
> Universidade Federal do ABC
> Rua Catequese, 242 - 3º Andar
> 09090-400 Santo André - SP Brasil
>  Tel: +55 11 4437-1600 ramal 408
> skype: eefileti
> http://cromo.ufabc.edu.br/~fileti/