From f1088a5003ddac3326e893b6e474041a3c08f1bb Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 5 Jul 2017 15:03:58 -0400
Subject: [PATCH] changes requested by @sjplimp
---
src/SHOCK/fix_msst.cpp | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index c710bdb77f..372d289471 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;
--
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