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SSAGESproject / SSAGES

Software Suite for Advanced General Ensemble Simulations
GNU General Public License v3.0
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How to output the free energy value for each image for FTS method #24

Open Yuki-ASAZU opened 3 years ago

Yuki-ASAZU commented 3 years ago

Dear SSAGES Developers,

I'm Yuki ASAZU. I'm a master course student in Osaka university Graduate School of Engineering Science. Now I'm studying mechanical behaviors of metals with an atomistic simulation.

I would like to use the finite temperature string method (FTS) implemented in SSAGES. I think FTS is a useful method for exploring reaction pathways at finite temperatures and your work is very interesting.

About FTS in LAMMPS, please allow me to ask a technical question. Could you tell me how to output the free energy value for each image along the path? I couldn't find a manual about it.

I started with the FTS tutorial in /Examples/User/FTS/ADP but only the coordinates of each image in CV space were output into “node-00xx.log” files. I would like to output the free energy value for each image into “node-00xx.log” files or some files. Should I write some commands in the LAMMPS input file or the FTS JSON input file?

I would appreciate if you answer my question.

Sincerely yours, Yuki ASAZU

mquevill commented 3 years ago

Thank you for your interest in our project!

Unfortunately, our implementation of FTS does not yet natively calculate the free energy along the path. In our examples, we have typically calculated a free energy surface using another method (e.g. Basis Function Sampling or Adaptive Biasing Force) and plot the string on top of the Free Energy Surface.

However, calculating the Free Energy natively within the String Methods would definitely be a great feature to add, but will require some changes to our current framework before we implement this feature.

Yuki-ASAZU commented 3 years ago

Thank you for the comments.

I understand this matter. I would be pleased if that feature was added to FTS in the future.