Hi All,
I would like to compute the radial distribution
function g(r) between solvent molecules and a group of
atoms of the solute. To this end, I define two groups
in the index.ndx file: one for solvent and one for a
peptide group. The index file looks like:
[ Pep ]
1
2
3
4
[ Sol]
10
11
12
...
My question is that how does gromacs compute
g(r)? Is r the distance between center of mass
of the group [ Pep ] and the center of mass of each
solvent molecule? Or gromacs computes g_i(r) between
each atom of the group [ Pep] with respect to solvent
molecules and then take average over all g_i(r) to get
g(r)?
Many thanks in advance,
Phuong
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
