Update 00-simple_nve.py

pyscf · Jan 23, 2024 · 12c9c43 · 12c9c43
1 parent da4b305
commit 12c9c43
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/examples/md/00-simple_nve.py b/examples/md/00-simple_nve.py
@@ -23,7 +23,7 @@
 # or for 50 a.u.
 myintegrator = pyscf.md.NVE(myscanner,
                             dt=5,
-                            steps=10,
+                            steps=100,
                             data_output="BOMD.md.data",
                             trajectory_output="BOMD.md.xyz").run()