Merge pull request #264 from OpenBioSim/fix_gmx_integrator

Use Langevin integrator for free-energy simulations. [ci skip]
OpenBioSim · Apr 8, 2024 · 25757a2 · 25757a2
2 parents 4480a5a + 3b52d29
commit 25757a2
Showing 1 changed file with 8 additions and 4 deletions.
diff --git a/python/BioSimSpace/_Config/_gromacs.py b/python/BioSimSpace/_Config/_gromacs.py
@@ -207,10 +207,14 @@ def createConfig(self, version=None, extra_options={}, extra_lines=[]):
 
         # Temperature control.
         if not isinstance(self._protocol, _Protocol.Minimisation):
-            # Leap-frog molecular dynamics.
-            protocol_dict["integrator"] = "md"
-            # Temperature coupling using velocity rescaling with a stochastic term.
-            protocol_dict["tcoupl"] = "v-rescale"
+            if isinstance(self._protocol, _FreeEnergyMixin):
+                # Langevin dynamics.
+                protocol_dict["integrator"] = "sd"
+            else:
+                # Leap-frog molecular dynamics.
+                protocol_dict["integrator"] = "md"
+                # Temperature coupling using velocity rescaling with a stochastic term.
+                protocol_dict["tcoupl"] = "v-rescale"
             # A single temperature group for the entire system.
             protocol_dict["tc-grps"] = "system"
             # Thermostat coupling frequency (ps).