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How to output charge of atoms during simulation
#38109 10/27/20 09:52 AM
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Hello Charmm users,

I am simulating a drude system with external electric field. I wonder how to output charges of every atom during simulation when the electric field is on? Or, is a post-analyzing possible by analyzing the dcd file if it contains charge information.


Pull efield command
dyna command
(Show charge command)
pull off

Re: How to output charge of atoms during simulation
Allen_123 #38110 10/27/20 01:31 PM
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I don't think the charges change in a Drude simulation; the position of the Drude particle changes, but not its charge.


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Re: How to output charge of atoms during simulation
Allen_123 #38111 10/27/20 03:51 PM
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You could compute molecular dipoles via post-processing via CORREL


Rick Venable
computational chemist


Moderated by  BRBrooks, lennart, rmv 

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