[AMBER] printing charges in pdb

From: Vaibhav Dixit <vaibhavadixit.gmail.com>
Date: Mon, 6 Jan 2020 18:44:53 +0900

Dear All,
I want to print charges in pdb files for selected frames of a MD trajectory.
Is it possible to do this using cpptraj or ambpdb?
I could see the following option in the github page, but not sure if I
understand usage of this option and if it would give what I want here?
Can you please suggest possible options for this?
(I suspect that charges will remain the same through out an MD trajectory,
but their locations would change, is that correct?, unless it a constpH
simulation)
Thank you very much.

https://amber-md.github.io/cpptraj/CPPTRAJ.xhtml
8.5 charge
charge [parm <name> | parmindex <#> | <#>] <mask>
Print the total charge of atoms in <mask> (in units of electron charge) for
selected topology (first loaded topology by default).

-- 
Regards,
Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
AND
Assistant Professor,
Department of Pharmacy,
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VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
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Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
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Received on Mon Jan 06 2020 - 05:30:01 PST