[gmx-users] solvation free energie calculations
res at mercury.pa.uky.edu
Thu Jan 6 01:17:37 CET 2005
I tried to do a solvation free energie calculation using the tutorial:
In this tutorial a phenylalanine is converted to a toluene. After all is
done (minimization, solvation, lambda free energy calculation), dgdl.xvg
files have zero energies for all values of lambda.
There was a discussion of this problem in May2004 on this list without
resolution. Any ideas?
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