diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp index c710bdb77fc8993198aad769dfe9f8f220016016..372d28947112a0c3456404689ddfcbd3ddbe2eed 100644 --- a/src/SHOCK/fix_msst.cpp +++ b/src/SHOCK/fix_msst.cpp @@ -468,7 +468,7 @@ void FixMSST::initial_integrate(int vflag) // must convert energy to mv^2 units if (dftb) { - TS_dftb = fix_external->compute_vector(1); + TS_dftb = fix_external->compute_vector(0); TS = force->ftm2v*TS_dftb; if (update->ntimestep == 1) T0S0 = TS; } else { @@ -686,7 +686,7 @@ void FixMSST::final_integrate() // must convert energy to mv^2 units if (dftb) { - TS_dftb = fix_external->compute_vector(1); + TS_dftb = fix_external->compute_vector(0); TS = force->ftm2v*TS_dftb; } else TS = 0.0;