AMBER Archive (2005)Subject: AMBER: Trajectory problems
From: Steve Seibold (seibold_at_chemistry.msu.edu)
Date: Thu Mar 17 2005 - 15:44:23 CST
Hello AMBER users
Thanks, Melinda
Indeed, I had forgotten to change my topology file to one without water
although I created one for that very purpose! Ugh. However, I was
working on another problem originally when I slipped into using the
incorrect topology file.
The problem is that I cannot get RMSd values for my protein after I
strip it of waters EVEN when I use the correct topology file. I get
messages about the lack of box information in the output file. I get the
same complaint from AMBER if I specifically write in the box size info
in the input script or if I get AMBER to remove box info using "nobox"
in script. I thought without waters I did not need box information. Even
so, the trajectory files do have the box info at the bottom of the file
even after I strip out the waters(not using nobox here). So I am
confused about its complaint that it cannot find the box info.
Can someone tell me what I am doing incorrectly?
Thanks, Steve
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
|