[gmx-users] energy file with g_dipoles
Asmaa Elsheshiny
pyaaea at leeds.ac.uk
Mon Jun 13 13:12:17 CEST 2011
Hi,
I have a question regarding g_dipoles. Why does g_dipoles give completely different results of the total dipole moment, when I add or omit the energy file? and which is correct? I mean by providing the energy file or not?
and how come I use the energy file when I want to calculate the dipole moment to a subset of the system atoms(e.g as protein out of the total system). since the energy file include the total energy of the system, not the group under interest i.e the protein.
Regards,
asmaa
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