Re: [AMBER] adding counterions in cpptraj

From: Daniel Roe <>
Date: Tue, 20 Jul 2021 11:43:40 -0400


No. While there are some commands that are related to modifying
systems, Cpptraj is really just for trajectory processing/data
analysis. I think if I started adding general system preparation
commands I'd be asking for a lot of trouble :-). Not that I haven't
been tempted at times...


On Mon, Jul 19, 2021 at 4:48 PM Rohanizeidanlou, Sahar
<> wrote:
> Hello Amber Team,
> Is there anyway to add counterions in cpptraj to make the net charge zero? I know tleap has good functions to accomplish this, but I was wondering if there's an easier way to do this in cpptraj directly.
> Thanks for your support in advance.
> Best regards,
> Sahar
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Received on Tue Jul 20 2021 - 09:00:02 PDT
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