[gmx-users] gmx_dipoles Mtot and aver difference
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 24 08:51:37 CEST 2018
Den 2018-08-23 kl. 06:52, skrev Raag Saluja:
> I was comparing the dipole moments of a few proteins. The results of the
> Mtot and the aver files are diametrically opposite to each other. The
> proteins with the max dipole moments according to the Mtot files, are the
> ones with the least dipole moments according to the aver files. What is the
> difference between Mtot and aver? Why am I getting such results?
Are all your proteins neutral overall?
Otherwise you need to position the protein's center of charge in the
origin before computing the dipole such that the total charge does not
contribute to the result (there is no tool for that).
> Thank you in advance!
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
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