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

[Hannes Loeffler]

Hi,

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.

Cheers,
Hannes.