[gmx-users] Electron density using g_density

[Mohsen Ramezanpour]

Dear Gromacs users,

In the man page of g_density for calculation of electron density, it is
mentioned that:

"The number of electrons for each atom is modified by its atomic partial
charge."

https://linux.die.net/man/1/g_density

In some publications, it seems the authors just took the atomic number as
the number of electrons for each atom name.
For instance, for POPC: they took N=7, P=15, O=8, C=6, and H=1

In some others, they did not consider the partial charge.
For instance, for POPC: they took N = 6, P = 16 and all the O atoms = 8,
C=6, and H=1

So, I was wondering which approach do you think is better?
Will the difference between these approaches matter for making conclusions?

Thanks in advance for your comments and replies
Cheers,
Mohsen

-- 
*Rewards work better than punishment ...*