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bug fix for bondangle term

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This commit is contained in:
Steve Plimpton
2022-04-13 14:52:01 -06:00
parent abb9880dc6
commit 578a9ab161
1 changed files with 6 additions and 10 deletions
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16
src/AMOEBA/angle_amoeba.cpp
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@ -500,21 +500,17 @@ void AngleAmoeba::tinker_bondangle(int i1, int i2, int i3, int type, int eflag)
b1 = ba_k1[type] * dtheta / r1;
b2 = ba_k2[type] * dtheta / r2;
f1[0] -= vx11 + b1*delx1 + vx12;
f1[1] -= vy11 + b1*dely1 + vy12;
f1[2] -= vz11 + b1*delz1 + vz12;
f1[0] = -(vx11 + b1*delx1 + vx12);
f1[1] = -(vy11 + b1*dely1 + vy12);
f1[2] = -(vz11 + b1*delz1 + vz12);
f3[0] -= vx21 + b2*delx2 + vx22;
f3[1] -= vy21 + b2*dely2 + vy22;
f3[2] -= vz21 + b2*delz2 + vz22;
f3[0] = -(vx21 + b2*delx2 + vx22);
f3[1] = -(vy21 + b2*dely2 + vy22);
f3[2] = -(vz21 + b2*delz2 + vz22);
eangle = 0.0;
if (eflag) eangle = ba_k1[type]*dr1*dtheta + ba_k2[type]*dr2*dtheta;
printf("BA: ijk %d %d %d eng %g fi %g %g %g fk %g %g %g\n",
atom->tag[i1],atom->tag[i2],atom->tag[i3],
eangle,f1[0],f1[1],f1[2],f3[0],f3[1],f3[2]);
// apply force to each of 3 atoms
if (newton_bond || i1 < nlocal) {