Update prot_lig_openmm.py

quantaosun · Nov 6, 2023 · 5861698 · 5861698
1 parent 63f4824
commit 5861698
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/prot_lig_openmm.py b/prot_lig_openmm.py
@@ -64,11 +64,20 @@
 # Prepare the Simulation
 
 print('Starting molecular dynamics simulaiton......')
+
 print('############################################################################')
+
 print('##   This script was written by Quantao Sun based on official OpenMM documentation. You can visit Github:quantaosun for more insight. Please cite OpenMM paper, and consider cite my github repo link if used in any publications  ####') 
+
 print('Initialising molecular dynamics....')
+
+print('############################################################################')
+
 print ('With GPU like RTX3080 or above, the simulation speed for a typical kinase protein should be greater than 200 ns/day')
 
+print('############################################################################')
+
+
 import time
 # Sleep for 10 seconds
 time.sleep(20)