diff --git a/modules/mol/mm/src/simulation.cc b/modules/mol/mm/src/simulation.cc index d4e411becfbd9c25737c024cd5e3ca1793dd0f45..570bbaf80832d0f35b2bdbc74b8e34fb1088c3e9 100644 --- a/modules/mol/mm/src/simulation.cc +++ b/modules/mol/mm/src/simulation.cc @@ -718,9 +718,9 @@ void Simulation::ResetHarmonicPositionRestraint(uint index, const geom::Vec3& re int particle; std::vector<double> parameters; restraint_ptr->getParticleParameters(index,particle,parameters); - parameters[0] = ref_position[0]; - parameters[1] = ref_position[1]; - parameters[2] = ref_position[2]; + parameters[0] = ref_position[0] * 0.1; + parameters[1] = ref_position[1] * 0.1; + parameters[2] = ref_position[2] * 0.1; parameters[3] = k; parameters[4] = x_scale; parameters[5] = y_scale; diff --git a/modules/mol/mm/src/system_creator.cc b/modules/mol/mm/src/system_creator.cc index 223f7ea9e540df0b56941f4cd25141622156297f..aa365ee2926740ee5d99c853da708ebcfe254722 100644 --- a/modules/mol/mm/src/system_creator.cc +++ b/modules/mol/mm/src/system_creator.cc @@ -221,6 +221,10 @@ SystemPtr SystemCreator::Create(const TopologyPtr top, j != i->second.end(); ++j){ parameters.push_back(*j); } + parameters[0] *= 0.1; + parameters[1] *= 0.1; + parameters[2] *= 0.1; + position_restraint_force.addParticle(i->first[0], parameters); } } diff --git a/modules/mol/mm/src/topology.cc b/modules/mol/mm/src/topology.cc index 819d2d500c12de758ec13436909c1645f01d52f3..58a72827d7d5f81dd3b8013a88223fafc352eb9c 100644 --- a/modules/mol/mm/src/topology.cc +++ b/modules/mol/mm/src/topology.cc @@ -1238,7 +1238,7 @@ void Topology::MergeTop(TopologyPtr other){ if(!harmonic_position_restraints.empty()){ for(std::vector<std::pair<Index<1>,std::vector<Real> > >::const_iterator i = harmonic_position_restraints.begin(); i != harmonic_position_restraints.end(); ++i){ - geom::Vec3 ref_pos(i->second[0],i->second[1],i->second[2]); + geom::Vec3 ref_pos(i->second[0], i->second[1], i->second[2]); this->AddHarmonicPositionRestraint(old_num_particles + i->first[0], ref_pos, i->second[3],