Re: leap calculation (loadamberprep)

From: Bill Ross <>
Date: Wed 6 Mar 2002 11:22:33 -0800 (PST)

> Loading Prep file: ./
> 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 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 format.

Bill Ross

Do You Yahoo!?
Try FREE Yahoo! Mail - the world's greatest free email!
Received on Wed Mar 06 2002 - 11:22:33 PST
Custom Search