[gmx-users] solvation free energy calculations
craigswank at hotmail.com
Wed May 5 05:58:01 CEST 2004
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.
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