Implement velocity terms for virtual sites

[alexxy/gromacs.git] / src / gromacs / modularsimulator / statepropagatordata.cpp

diff --git a/src/gromacs/modularsimulator/statepropagatordata.cpp b/src/gromacs/modularsimulator/statepropagatordata.cpp
index 866136a80959732268aff8236cb68bb270ceffc0..ce7a3c861888814a76ed3c4b693973272c199fad 100644 (file)
--- a/src/gromacs/modularsimulator/statepropagatordata.cpp
+++ b/src/gromacs/modularsimulator/statepropagatordata.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -148,7 +148,7 @@ StatePropagatorData::StatePropagatorData(int                numAtoms,
             // Set the velocities of vsites, shells and frozen atoms to zero
             for (int i = 0; i < mdatoms->homenr; i++)
             {
-                if (mdatoms->ptype[i] == eptVSite || mdatoms->ptype[i] == eptShell)
+                if (mdatoms->ptype[i] == eptShell)
                 {
                     clear_rvec(v[i]);
                 }