[gmx-users] solvation free energy calculations

Alexandre Suman de Araujo asaraujo at if.sc.usp.br
Wed May 5 16:16:00 CEST 2004

Craig Swank wrote:

> I tried to follow the "solvation free energy" example on the web site 
> and I can't get it to work. When I do the energy minimization on the 
> system it gives the message that it failed to converge in 22 steps, 
> step size too small. I read on the archives that this should not 
> matter and so I just kept going with the rest of the example.
> I finished the free energy calcuations on the solvated system for 20
> different lambda values and when I get the energy from the output 
> files (the
> .xvg files) they are all zero energy.
> Has anyone else tried thie example and had the same problem? I tried 
> it twice and got the same results both times.
> thank you
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I can´t found this example on the website.
Where is it?

Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil

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