[gmx-users] False Atommass and charge?
maps99 at online.de
Sun Mar 23 14:10:30 CET 2014
sorry, I forgot you don't see raw texts in the mails. Here is my C-Code:
static int analyze_frame(t_topology *top, t_trxframe *fr, t_pbc *pbc,
int nr, gmx_ana_selection_t *sel, void *data)
const rvec *pos = fr->x; // positions
const int numAtoms = fr->natoms; // totale number of atoms in the box
cout << "Atom position: " << pos[XX] << endl; // position atom 1 in the
cout << "Atom mass: " << top->atoms.atom.m << endl; // returns the mass
of atom 1
So the code seems right (referring to your post) but why is the mass with
~E-33 so low?? And I discovered something strange this very moment: After
compiling my programm, I run it 2 times and every time the mass is different
??? Now I am totally confused.
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