Update templates.py

pnnl · Oct 29, 2024 · fa78b8b · fa78b8b
1 parent 16da403
commit fa78b8b
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/ptmpsi/gromacs/templates.py b/ptmpsi/gromacs/templates.py
@@ -219,11 +219,11 @@
 ; Dispersion Correction
 DispCorr              = EnerPres
 
-; Distance Restraint
-nstdisreout           = 0
-disre                 = simple
-disre-weighting       = conservative
-disre-fc              = 1000
+; Distance Restraint ; We need to comment out this part as we do not use Dist. Restraint during the MD.
+; nstdisreout           = 0
+; disre                 = simple
+; disre-weighting       = conservative
+; disre-fc              = 1000
 """
 
 SLURM_header = """#!/bin/bash