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inserting atoms: correct logic for per-atom mass

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jrgissing
2023-08-25 21:37:57 -04:00
parent dc3c8da52b
commit cd5ebb86c8
1 changed files with 2 additions and 1 deletions
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src/REACTION/fix_bond_react.cpp
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@ -3895,7 +3895,8 @@ int FixBondReact::insert_atoms(tagint **my_update_mega_glove, int iupdate)
// guess a somewhat reasonable initial velocity based on reaction site
// further control is possible using bond_react_MASTER_group
// compute |velocity| corresponding to a given temperature t, using specific atom's mass
double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / atom->mass[twomol->type[m]]);
double mymass = atom->rmass ? atom->rmass[n] : atom->mass[twomol->type[m]];
double vtnorm = sqrt(t / (force->mvv2e / (dimension * force->boltz)) / mymass);
v[n][0] = random[rxnID]->uniform();
v[n][1] = random[rxnID]->uniform();
v[n][2] = random[rxnID]->uniform();