Re: [AMBER] Warning: 2 or more molecules (3 and 4) share residue numbers (1003).

From: David A Case <david.case.rutgers.edu>
Date: Fri, 6 Dec 2019 08:32:42 -0500

On Fri, Dec 06, 2019, David Sez wrote:
>
>If I build a .lib file for a FeS cluster using only charges, is it
>mandatory to include bonds between atoms to make the set connected?

Depends on what you are going to do with this: if you allow the
coordinates of the FeS cluster to move (say by minimization or MD), then
I would expect very bad results, as the cluster will almost certainly
blow up.

If you are just using this for QMMM (or similar), and will never allow
the coordinates to move when the MM force field is active, then you can
probably ignore the cpptraj warnings. (But be alert to problems: I've
never actually done this myself.)

...dac


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Received on Fri Dec 06 2019 - 06:00:03 PST
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