AMBER Archive (2009)

Subject: [AMBER] Dipole command in ptraj

From: musa özboyacı (musaozboyaci_at_gmail.com)
Date: Wed Jan 14 2009 - 09:41:07 CST

Dear Amber users,
I have been simulating a waterbox to calculate the dielectric constant of
the system. However, I need to get the dipoles of the system. I used the
"dipole" command in ptraj, and I have no idea how I can convert the output
into a meaningful data. It is indicated in the tutorial that: "Dumping is to
a grid in a format for Chris Bayly's discern delegate program that comes
with Midas/Plus."
Since I do not have Midas/Plus I need some other way to use the output. Any
help will be appreciated a lot.
Thanks,

Musa Ozboyaci
Computational Sciences and Engineering
Koc University
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