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Make omega_mass proportional to (N+1)kT

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According to papers like Martyna, Tobias, Klein (JCP 1994,
doi:10.1063/1.467468 section II.F) and Martyna, Tuckerman, Tobias,
Klein (Mol. Phys. 1996, doi:10.1080/00268979600100761 section 2.5), the
mass of the cell parameters should be proportional to (Ndof + dim) / dim, or
in other words, Natoms + 1.
This commit is contained in:
Tomáš Trnka
2018-06-06 17:24:26 +02:00
parent 0368202d12
commit d0ba8e1dcb
1 changed files with 2 additions and 2 deletions
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4
src/fix_nh.cpp
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@ -798,7 +798,7 @@ void FixNH::setup(int vflag)
if (pstat_flag) { if (pstat_flag) {
double kt = boltz * t_target; double kt = boltz * t_target;
double nkt = atom->natoms * kt; double nkt = (atom->natoms + 1) * kt;
for (int i = 0; i < 3; i++) for (int i = 0; i < 3; i++)
if (p_flag[i]) if (p_flag[i])
@ -1826,7 +1826,7 @@ void FixNH::nhc_press_integrate()
// Update masses, to preserve initial freq, if flag set // Update masses, to preserve initial freq, if flag set
if (omega_mass_flag) { if (omega_mass_flag) {
double nkt = atom->natoms * kt; double nkt = (atom->natoms + 1) * kt;
for (int i = 0; i < 3; i++) for (int i = 0; i < 3; i++)
if (p_flag[i]) if (p_flag[i])
omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); omega_mass[i] = nkt/(p_freq[i]*p_freq[i]);