[gmx-users] FEP error estimative

Ragnarok sdf fabracht1 at gmail.com
Tue Sep 15 23:59:33 CEST 2009

I have performed FEP calculations by averaging backward and forward
perturbations in intervals of 0.05 regarding lambda. The averages between
each of these sets of perturbations were summed to obtain the final free
energy with respect to that particular mutation. I have tryed to obtain the
error estimates of my calculations by dividing my sampling period into
several blocks, i.e., since I have simulated 250ps (50 of equilibration and
200 of actual sampling), i have then sampled four intervals of this last 200
ps period of time. This gave me a matrix, in which the first collumn is the
time interval (100, 150, 200, 250) and the four other columns are the free
energy values for each of these time intervals and for each delta-lambda.
Being so, I have a 20X5 matrix.
I have to use this file (the xvg file containing this matrix) into g_energy

More information about the gromacs.org_gmx-users mailing list