[gmx-users] Fwd: Bad performance in free energy calulations

Hannes Loeffler Hannes.Loeffler at stfc.ac.uk
Tue May 19 17:33:41 CEST 2015


somewhat off-topic but I wonder why in your free energy protocol you
only vary the vdW and electrostatic lambdas.  What about the others?
Your mutation also transforms bonded terms and masses.

One minor point is that your duplication of atomtypes (with i and m
prefixes) seems pretty redundant to me.


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