[gmx-users] solvation free energy calculations
Raghunadha Reddy Burri
burri at heineken.chemie.uni-dortmund.de
Wed May 5 10:44:01 CEST 2004
Yes I also tried and I got same problem,
# 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)"
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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