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Merge pull request #704 from akohlmey/bond-gromos-bugfix

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Compute energy correctly for bond style gromos
This commit is contained in:
Steve Plimpton
2017-10-20 14:06:35 -06:00
committed by GitHub
parent 260bbc6f9f 6b34a30528
commit 2d0f5e277c
1 changed files with 2 additions and 2 deletions
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4
src/MOLECULE/bond_gromos.cpp
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@ -81,7 +81,7 @@ void BondGromos::compute(int eflag, int vflag)
// force & energy // force & energy
fbond = -4.0 * kdr; fbond = -4.0 * kdr;
if (eflag) ebond = kdr; if (eflag) ebond = kdr*dr;
// apply force to each of 2 atoms // 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]; double dr = rsq - r0[type]*r0[type];
fforce = -4.0*k[type] * dr; fforce = -4.0*k[type] * dr;
return k[type]*dr; return k[type]*dr*dr;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------