[gmx-users] FATAL ERROR

[Rahul Karyappa]

Hi amol ,
   actually the problem is woth your topology i.e. you need to minimize the energy of your structure. Then only you can run the mdrun. I have also faced the same problem previously.
Best of luck.
Rahul Karyappa
NCL, Pune




-- Original Message --
From: "Amol D. Atre" <ssb4 at udct.org>
To: gmx-users at gromacs.org
Date: Fri, 23 Sep 2005 12:00:17 +0530 (IST)
Subject: [gmx-users] FATAL ERROR
Hello all,
While running pdb2gmx for cpeptide.pdb included in tutor/gmxdenmo folder I
am getting,
FATAL ERROR: One of the box vectors is shorter than twice the cut-off
length. Increase the box size or decrease rlist.
Can anybody throw some light on this?
OS: Linux Fedora Core
Command line: pdb2gmx -f cpeptide.pdb -o conf.gro -p topol.top -i posre.itp
Thanking in advance.
Regards,
Amol D. Atre.
Lab No.A002,
Chemical Engineering Department,
Mumbai University Institute of Chemical Technology,
Matunga(E), Mumbai-400019.
_______________________________________________
gmx-users mailing list
gmx-users at 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 gmx-users-request at gromacs.org.


*****************************************************************
This email is virus free by TrendMicro Inter Scan Security Suite.
*****************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050923/80b45ebd/attachment.html>