[gmx-developers] TI and PMe in GROMACS

Martin Lepsik lepsik at uochb.cas.cz
Tue Feb 15 18:10:34 CET 2005

Dear Berk,
sorry, my mistake, I was confused with your terminology.

You really have had TI in GROMACS (under TI, I understand dA = integr of 
(ens.avg of dH/dlambda) over lambda.
With slow growth (as you call it in the manual), one usually means dA = 
sum of (ens.avg of (Hamilt at lambda+1 - Hamilt at lambda)) Now, this is 

All the best,


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