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compute energy correctly for bond style gromos

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This commit is contained in:
Axel Kohlmeyer
2017-10-20 14:53:22 -04:00
parent e368acdaeb
commit 6b34a30528
1 changed files with 2 additions and 2 deletions
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src/MOLECULE/bond_gromos.cpp
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@ -81,7 +81,7 @@ void BondGromos::compute(int eflag, int vflag)
// force & energy
fbond = -4.0 * kdr;
if (eflag) ebond = kdr;
if (eflag) ebond = kdr*dr;
// apply force to each of 2 atoms
@ -195,7 +195,7 @@ double BondGromos::single(int type, double rsq, int i, int j,
{
double dr = rsq - r0[type]*r0[type];
fforce = -4.0*k[type] * dr;
return k[type]*dr;
return k[type]*dr*dr;
}
/* ----------------------------------------------------------------------