fix bug in bond style gromos/omp

2020-05-30 10:23:25 -04:00
parent 1ec179e80a
commit 4c0ce402c1
1 changed files with 1 additions and 1 deletions
--- 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