no. the com is not used in the g_dipoles.
The simplest way to use com is to replace the content of the { void
mol_dip() } with the following code.
************************************
int k,kk,l;
real q,m,m_sum,q_sum;
q_sum = 0;
m_sum = 0;
for(k=k0; (k<k1); k++) {
kk = ma[k];
q_sum += atom[kk].q;
m_sum += atom[kk].m;
}
clear_rvec(mu);
for(k=k0; (k<k1); k++) {
kk = ma[k];
m = atom[kk].m;
q = atom[kk].q;
q = e2d(q-m*q_sum/m_sum);
for(l=0; l<DIM; l++)
mu[l] += q*x[kk][l];
}
************************************
2007/3/5, Georgios Patargias <[EMAIL PROTECTED]>:
Hello
Does g_dipole take the center of mass of a molecule as the origin when
calculates its dipole moment?
If yes, is it the com at t=0 that is used or is it re-calculated for every
frame?
I had look at the source code but it wasn't very clear to me.
Thank you very much in advance.
Best wishes
George
Dr. George Patargias
Polymer IRC Group
University of Leeds
Leeds, LS2 9JT, UK
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Sincerely yours,
**********************************************
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
**********************************************
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