[gmx-developers] TI and PMe in GROMACS

[Martin Lepsik]

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 
clear...

All the best,

Martin