git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3419 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp
2009-11-17 21:18:23 +00:00
parent 7fc817dc15
commit 4790c5402e
13 changed files with 218 additions and 160 deletions

View File

@ -109,6 +109,9 @@ void FixTempBerendsen::end_of_step()
t_target = t_start + delta * (t_stop-t_start);
// rescale velocities by lamda
// for BIAS:
// temperature is current, so do not need to re-compute
// OK to not test returned v = 0, since lamda is multiplied by v
double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0));
@ -124,7 +127,7 @@ void FixTempBerendsen::end_of_step()
v[i][2] *= lamda;
}
}
} else if (which == BIAS) {
} else {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
temperature->remove_bias(i,v[i]);