FES from reweighting with two CVs OPES simulation

[BMK]

Dear all,

I tried to perform the OPES tutorial using both the x and y positions as CVs. The FES that I obtained with the FES_from_State.py script (fes_40.png) looks reasonable, but the FES from FES_from_Reweighting.py with sigma values from the last KERNELS entry looks quite weird (fes-rew.png). Can someone help me explain what I did wrong?

The command that I used to obtain the latter FES was: “../FES_from_Reweighting.py --kt 1 -s 0.067,0.046 --blocks 5 --deltaFat 0 --cv p.x,p.y”

The plumed input/output and a crude plotting script are attached to this post.

Regards, Bas

[Michele Invernizzi]

Dear Bas,

You did everything correctly, it is just a problem of visualization. The FES from reweighting has no upper bound, but you should only visualize it below a reasonable value, e.g. 16, since that is the region you actually care about. You can for example add the following line to your plotting script: Z[Z>16] = 16

I also suggest removing an initial transient before the reweighting, it will get rid of the small artifacts around x=0. You just have to add to FES_from_Reweighting.py the following option: --skiprows 100. You can try a few different values (50, 1000, ?) and see how the FES changes, it should be pretty stable.

Best,

Michele

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[BMK]

Hi Michele,

Thank you for the quick reply!

Changing the upperbound to 20 instead of 16 resulted in a bit more detail in the FES, and skipping the first 50 lines was enough to remove the artifacts.

Regards, Bas

Op woensdag 3 augustus 2022 om 21:58:05 UTC+2 schreef inve.m...@gmail.com: