hi,
Yes, Amber7 leap. Still I had the problem, but I figured out a bit.
If I do not use "solvatecap" command in leap, the numbering was hold.
However, when I use the command to add water molecules with keeping
crystal waters, strange things happened. If a protein had 10 crystal
waters which are numbered from 200 to 209, and if 500 water molecules
are added the command, the additional water molecules surely gets
210 to 509 as their residue number. At the same time, the 10 crystal
waters are renumbered automatically within the range, say 200 -> 205,
210 -> 201, 203 -> 208, etc. It seems to be random, but numbering range
is kept. I strongly hope that there is a clue to avoid this.
Masaki Tomimoto
-----Original Message-----
From: Bill Ross [mailto:ross_at_cgl.ucsf.EDU]
Sent: Thursday, July 25, 2002 4:09 PM
To: Masaki Tomimoto
Subject: Re: Water molecule numbering
amber7 leap? residues should be in the same sequence, if not
same #s.
Bill Ross
Received on Thu Jul 25 2002 - 17:32:19 PDT
