Re: [AMBER] CPPTRAJ, Salt Bridge

From: Daniel Roe via AMBER <>
Date: Mon, 6 Feb 2023 08:27:49 -0500


Just think of it like a solute-ion calculation with 'hbond' and have
'donorhmask' be the same as 'donormask'; make sure the angle
calculation is disabled (i.e. set 'acut' less than zero).

Hope this helps,


On Thu, Feb 2, 2023 at 10:59 AM Matthew Guberman-Pfeffer via AMBER
<> wrote:
> Dear AMBER Community,
> I’m trying to use CPPTRAJ to quantify salt bridges. Dan previously suggested on a post that the hbond command can probably be used for this purpose. What do you specify for donorhmask in that case since it has to have a 1:1 correspondence with donormask?
> Best,
> Matthew
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Received on Mon Feb 06 2023 - 05:30:04 PST
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