# | Line 325 | Line 325 | namespace oopse { | |
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325 | ||
326 | fdf = 0; | |
327 | for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { | |
328 | < | |
328 | > | |
329 | > | doLangevinForces = true; |
330 | > | freezeMolecule = false; |
331 | > | |
332 | if (sphericalBoundaryConditions_) { | |
333 | ||
334 | Vector3d molPos = mol->getCom(); | |
335 | RealType molRad = molPos.length(); | |
336 | ||
337 | doLangevinForces = false; | |
335 | – | freezeMolecule = false; |
338 | ||
339 | if (molRad > langevinBufferRadius_) { | |
340 | doLangevinForces = true; |
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