Questions tagged [nudged-elastic-band]

The tag has no usage guidance.

Filter by
Sorted by
Tagged with
3 votes
0 answers
86 views

How to model the final state for NEB calculations in ASE

I want to find the transition state properties (activation energy, reaction rate and few thermodynamic properties). I found out that NEB can do the transition state search. I have already created the ...
sachin hegde's user avatar
4 votes
1 answer
85 views

How to get displacements along VASP NEB trajectory?

I am performing an NEB calculation with VASP and VTST. I would like to visualize the atoms along the path and to calculate their displacements. When I have a single relaxation's XDATCAR, I can unwrap ...
kpoint's user avatar
  • 139
3 votes
1 answer
90 views

Cubic spline interpolation through a series of images

Cubic spline interpolation is used in a lot of methods like Nudged Elastic Band (NEB), or String or Growing String Method (GSM) either to reparameterize the path, or to estimate the position of the ...
S R Maiti's user avatar
  • 6,741
4 votes
0 answers
80 views

Is it possible to generate atom-mapped xyz files from reaction SMILES for NEB?

There are SMILES that represent reactions happening (e.g. C=C.O>>CCO representing water addition to ethylene). And I know that there are atom-mapping ...
S R Maiti's user avatar
  • 6,741
3 votes
1 answer
108 views

NEB calculations in VASP

In NEB calculations, I am getting much higher energy values. ...
Poonam Sharma's user avatar
2 votes
0 answers
60 views

Simulate liquid solvent mobility through a gel polymer electrolyte

I would like to simulate a liquid solvent (such as TEGDME) embedded into a polymeric cage (such as PEGDM). What is the most meaningful approach to estimate transport properties in such a system? Three ...
Marco Di Gennaro's user avatar