Re: AMBER: ambpdb TER problems

From: Bill Ross <ross.cgl.ucsf.edu>
Date: Mon, 26 Dec 2005 13:27:07 -0800 (PST)

> addions omc K+ 0
> solvatebox omc TIP3PBOX 8.0

If you reverse the order, leap will replace single waters w/ ions,
rather than subtracting multiple waters that happen to partially
overlap the ion.

Bill
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Jan 04 2006 - 18:16:57 PST
Custom Search