Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / mdrun / tpi.cpp

diff --git a/src/gromacs/mdrun/tpi.cpp b/src/gromacs/mdrun/tpi.cpp
index 78305b2d1003aed6f421c5a17b85c6e26bcfc2d0..3e780cade8480300c8e0d5309d281ae602cafc19 100644 (file)
--- a/src/gromacs/mdrun/tpi.cpp
+++ b/src/gromacs/mdrun/tpi.cpp
@@ -320,7 +320,7 @@ void LegacySimulator::do_tpi()
 
     if (EEL_PME(fr->ic->eeltype))
     {
-        gmx_pme_reinit_atoms(fr->pmedata, a_tp0, nullptr);
+        gmx_pme_reinit_atoms(fr->pmedata, a_tp0, nullptr, nullptr);
     }
 
     /* With reacion-field we have distance dependent potentials