samikbhat at yahoo.co.in
Tue Jul 28 03:57:44 CEST 2009
--- On Mon, 27/7/09, Morteza Khabiri <khabiri at greentech.cz> wrote:
From: Morteza Khabiri <khabiri at greentech.cz>
Subject: [gmx-users] POSITION-RESTRAIN
To: gmx-users at gromacs.org
Date: Monday, 27 July, 2009, 7:35 PM
I want to restrain the lipids in my system which contains protein,lipid
and water. I make the restraint itp file by genpr then I added it in
After doing grompp to make tpr file I get the following message:
[ file "posre_entirelipid1.itp", line 56 ]:
Atom index (53) in position_restraints out of bounds (1-52)
I found the similar error in the mailing list and they suggested probably
the place of restraint itp file which was included in topology file is
wrong. However, I tried several positions for restraint itp but I think
it is not the
solution. Do you have any other suggestion about this problem??????
Mark is right.....the position restrain.itp file should be included in your topology file in the proper place otherwise the problem would continue. place the .itp file after the section
; Include Position restraint file
gmx-users mailing list gmx-users at gromacs.org
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Love Cricket? Check out live scores, photos, video highlights and more. Click here http://cricket.yahoo.com
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users