From 4c0ce402c1cf001dcff2bc3ba91926995a5a507b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 30 May 2020 10:23:25 -0400 Subject: [PATCH] fix bug in bond style gromos/omp --- src/USER-OMP/bond_gromos_omp.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-OMP/bond_gromos_omp.cpp b/src/USER-OMP/bond_gromos_omp.cpp index e5eebfebfc..d4d2d25601 100644 --- a/src/USER-OMP/bond_gromos_omp.cpp +++ b/src/USER-OMP/bond_gromos_omp.cpp @@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr) fbond = -4.0 * kdr; - if (EFLAG) ebond = kdr; + if (EFLAG) ebond = kdr*dr; // apply force to each of 2 atoms