AMBER Archive (2002)

Subject: Re: leap calculation (loadamberprep)

From: Bill Ross (photoriot_at_yahoo.com)
Date: Wed Mar 06 2002 - 13:22:33 CST

> Loading Prep file: ./chol_prp.in
> Distance search to create bonds for: 0.000000
distance: 2.00000
> Hydrogens .R<0.000000 1>.A<H44 3> and .R<0.000000
1>.A<H45 4> within
bonding distance
> ...

This could be either a problem with the prep.in file,
or an unusual set of options triggering a bug in leap.

I suggest doing 'saveamberprep' of some existing
residue in leap to see an example prep file to check
the prep.in format.

Bill Ross

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