Re: [AMBER] Ordering of torsion definitions

From: Peter Eastman <peastman.stanford.edu>
Date: Tue, 4 Oct 2011 11:17:01 -0700

So is this the correct set of rules to use?

1. Within a file, specifics should override wildcards (regardless of order).
2. Definitions in later files should override definitions in earlier files (regardless of whether they're specific or wildcards).

Peter


On Oct 4, 2011, at 11:05 AM, Bill Ross wrote:

> In general response to what Ross wrote, I worked on the dihedral
> code in leap for a long time, and it is one of the most hairy
> requirements I have ever worked with.
>
> In addition to making explicit dihedrals override wild cards and
> deciding when to add a term to a dihedral or replace what's already
> there, one must use the series of parameter files that is loaded
> such that the most recent one trumps the others.
>
> The code was tested against the predecessor modules (prep/link/edit/parm).
>
> Bill
>
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Received on Tue Oct 04 2011 - 11:30:05 PDT
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