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#37610 - 08/15/19 04:50 PM Using skipe to compute electric field components?
ca4930 Offline
Forum Member

Registered: 09/19/18
Posts: 4
I have seen in previous posts that skipe all excl elec, energy and coor force comp commands can be used to you to compute the electric field components but I'm not sure how.

Does skipe all excl elec followed by energy compute the electrostatic energy or electrostatic potential? Should I divide the forces (produced by the coor force comp command) by the charge of the atom whose Efield components I want to compute?

#37613 - 08/15/19 05:32 PM Re: Using skipe to compute electric field components? [Re: ca4930]
lennart Online   content

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Registered: 09/25/03
Posts: 4760
Loc: ~ 59N, 15E
The CHARMM ENERgy command computes energies and forces.
SKIPE ALL EXCL ELEC means that only the electrostatic energies and forces will be computed.

Yes, you get the efield by dividing the force by the charge.
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden


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