From: WILLIAM R WELCH <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <gmx-users@gromacs.org>
To: gmx-users@gromacs.org
Subject: [gmx-users] genbox give coord file more waters than top file
Date: Wed, 07 Mar 2007 16:53:11 -0600
Dear gromacs guys
Why would genbox put more water molecules in my .gro file than in my .top
file? I'm sure all I have to do is edit the number in my top file, but I
have not had this happen before, does anyone know of a reason that this
happens so I can fix my file?
I have seen this problem for the first time on our Gromacs workshop last
week.
I think the problem is that genbox does not recognize some crystal waters in
your input coordinate file. genbox currently checks for SOL, WAT and HOH.
What is the residue name of your crystal waters?
The solution for the moment is to manually count the water molecules in
the gro file and then correct the top file.
Berk.
_________________________________________________________________
Live Search, for accurate results! http://www.live.nl
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
