P-NEB

OneAngstrom

Updated: September 20, 2023


Latest versions

2.1.0 for SAMSON 2023 R1

2.1.0 for SAMSON 2023 R1

2.1.0 for SAMSON 2023 R1

1828
213

Free extension

Free
No credit card required

P-NEB

OneAngstrom

Updated: September 20, 2023


Latest versions

2.1.0 for SAMSON 2023 R1

2.1.0 for SAMSON 2023 R1

2.1.0 for SAMSON 2023 R1

1828
213
Use a parallel implementation of the nudged elastic band (NEB) method to find saddle points and minimum-energy paths.

This extension is a parallel implementation of the nudged elastic band method. The implementation is based on the paper by Henkelman et al. (Henkelman, Graeme, Blas P. Uberuaga, and Hannes Jónsson. "A climbing image nudged elastic band method for finding saddle points and minimum energy paths." The Journal of chemical physics 113.22 (2000): 9901-9904.)

P-NEB is an extension for SAMSON,
the integrative platform for molecular design.

To use P-NEB:

1. Create your free account and choose a molecular design plan
2. Download and install SAMSON on your computer
3. Come back to this page to add the extension to your account


When you restart SAMSON, the extension will be automatically installed
and will be usable directly from within SAMSON.