[gmx-users] solvation free energy calculations

[Raghunadha Reddy Burri]

Yes I also tried and I got same problem, 

dgdl.xvg 

# This file was created by mdrun
# which is part of G R O M A C S:
# God Rules Over Mankind, Animals, Cosmos and Such
# All this happened at: Tue May  4 10:11:24 2004
#
@    title "dG/d\8l\4"
@    xaxis  label "Time (ps)"
@    yaxis  label "dG/d\8l\4 (kJ mol\S-1\N nm\S-2\N \8l\4\S-1\N)"
@TYPE xy
0 0
0.002 0
0.004 0
0.006 0
0.008 0
0.01 0
0.012 0
0.014 0
0.016 0
0.018 0
0.02 0
0.022 0
0.024 0
0.026 0
0.028 0





On Wednesday 14 Iyar 5764 05:57 am, 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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