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