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use correct Maxwell-Boltzmann velocity distribution in reaction ensemble #2377

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merged 7 commits into from
Nov 30, 2018
Merged

use correct Maxwell-Boltzmann velocity distribution in reaction ensemble #2377

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3141151
use Maxwell-Boltzmann velocity distribution in reaction ensemble
thepith Nov 15, 2018
2f933fe
note the missing mass dependency of RE in the doc
thepith Nov 26, 2018
a28b747
set particle velocities in the RE MC move
thepith Nov 26, 2018
670a4df
account for the particle mass in the RE MC move
thepith Nov 27, 2018
76afb06
Merge branch 'python' of git://github.com/espressomd/espresso into ma…
RudolfWeeber Nov 29, 2018
33bf784
fix spelling of the documentation
thepith Nov 30, 2018
1146eca
Merge branch 'python' of github.com:espressomd/espresso into HEAD
fweik Nov 30, 2018
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12 changes: 9 additions & 3 deletions src/core/reaction_ensemble.cpp
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Expand Up @@ -717,9 +717,9 @@ int ReactionAlgorithm::create_particle(int desired_type) {
// for components
double vel[3];
// we use mass=1 for all particles, think about adapting this
vel[0] = std::pow(2 * PI * temperature, -3.0 / 2.0) * gaussian_random();
vel[1] = std::pow(2 * PI * temperature, -3.0 / 2.0) * gaussian_random();
vel[2] = std::pow(2 * PI * temperature, -3.0 / 2.0) * gaussian_random();
vel[0] = std::sqrt(temperature) * gaussian_random();
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vel[1] = std::sqrt(temperature) * gaussian_random();
vel[2] = std::sqrt(temperature) * gaussian_random();
#ifdef ELECTROSTATICS
double charge = charges_of_types[desired_type];
#endif
Expand Down Expand Up @@ -831,6 +831,12 @@ bool ReactionAlgorithm::do_global_mc_move_for_particles_of_type(
p_id = p_id_s_changed_particles[i];
// change particle position
new_pos = get_random_position_in_box();
double vel[3];
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auto const &p = get_particle_data(p_id);
vel[0] = std::sqrt(temperature / p.p.mass) * gaussian_random();
vel[1] = std::sqrt(temperature / p.p.mass) * gaussian_random();
vel[2] = std::sqrt(temperature / p.p.mass) * gaussian_random();
set_particle_v(p_id, vel);
// new_pos=get_random_position_in_box_enhanced_proposal_of_small_radii();
// //enhanced proposal of small radii
place_particle(p_id, new_pos.data());
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4 changes: 4 additions & 0 deletions src/python/espressomd/reaction_ensemble.pyx
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Expand Up @@ -16,6 +16,10 @@ cdef class ReactionAlgorithm(object):
reaction algorithm by setting the standard pressure, temperature, and the
exclusion radius.

Note: When creating particles the velocities the new particles are set
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according the Maxwell distribution. In this step the mass of the new particle
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is assumed to equal 1.


Parameters
----------
Expand Down