[AMBER] the charge error in amber

From: laura zhang via AMBER <amber.ambermd.org>
Date: Tue, 17 Jan 2023 18:16:20 +0000

Dear Amber users,

I got the following error when running tleap step when setting up a amber system including a drug molecule and a protein:

amber20/bin/teLeap: Warning!
The unperturbed charge of the unit (-4.998000) is not zero.
FATAL: Atom .R<HIE 239>.A<HD1 18> does not have a type.
FATAL: Atom .R<HIE 74>.A<HD1 18> does not have a type.
FATAL: Atom .R<NILE 2>.A<H 22> does not have a type.

But I used the following in the tleap script to neutralize the charge of the solvated system:

addions solvcomplex Cl- 0
addions solvcomplex Na+ 0

I am wondering where was wrong and why the net charge of the system was not zero. Thank you very much.


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Received on Tue Jan 17 2023 - 10:30:03 PST
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