Re: [AMBER] iwrap

From: Carlos Simmerling <>
Date: Tue, 22 Oct 2019 06:21:48 -0400

Autoimage should work, otherwise combination of center and image.

On Tue, Oct 22, 2019, 6:12 AM Andrea H. Kasun <>

> Dear Amber users,
> I have a problem with MD simulations of a small enzyme with its substrate.
> When I use iwrap=1 option and the half of the substrate in the complex
> crosses in the next simulation box the option automatically puts the
> substrate in the center of the box without the enzyme. Eventually, after a
> few ps the enzyme comes to the center also and the complex is made again.
> Is there an option in cpptraj which can generate a full trajectory of an
> enzyme with its substrate in active site? I trayed with the center option
> in cpptraj, but no luck...
> Sincerely,
> Andrea
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Received on Tue Oct 22 2019 - 03:30:04 PDT
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