Update README.md
Browse files
README.md
CHANGED
|
@@ -1,6 +1,6 @@
|
|
| 1 |
Proton Sandwich system
|
| 2 |
Ring polymer Molecular Dynamics (RPMD)
|
| 3 |
-
|
| 4 |
32 replicas
|
| 5 |
Time step: 0.1 fs
|
| 6 |
Trajectories ran up to 500 fs
|
|
|
|
| 1 |
Proton Sandwich system
|
| 2 |
Ring polymer Molecular Dynamics (RPMD)
|
| 3 |
+
Trajectories collected with CP2K using the BLYP-D3 functional and GTH pseudopotentials with a TZV2P basis set having a plane-wave cutoff of 400 Ry
|
| 4 |
32 replicas
|
| 5 |
Time step: 0.1 fs
|
| 6 |
Trajectories ran up to 500 fs
|