[gmx-users] solvation free energy calculations

Craig Swank 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.
thank you

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