[gmx-users] How to ask pdb2gmx to print all parameters in the itp file

Alan Dodd anoddlad at yahoo.com
Fri Feb 15 18:46:05 CET 2008

If you convert the tpr binary into a text file, it should have every parameter in it I think?

----- Original Message ----
From: LeeHui <emiemismile at hotmail.com>
To: gmx-users at gromacs.org
Sent: Friday, February 15, 2008 4:57:13 PM
Subject: [gmx-users] How to ask pdb2gmx to print all parameters in the itp file

Dear all gmx users, 

I am converting the parameters in "itp" file into DL_POLY format, and will be using it in my own version of DL-poly. 
I was wondering if there is a way to ask pdb2gmx or some other utilities in Gromacs to print all the parameters into itp, so I don't have go to the database and find them out. 

eg. the default pdb2gmx generated itp have this format 
[ angles ]
;  ai    aj    ak funct            c0            c1            c2            c3
    1    2    3    1
    1    2    4    1
    1    2    5    1
    3    2    4    1

instead of leaving c0, c1.. blank, I want the exact values of them printed . 

Is there a way to this in Gromacs ?


Windows Live Photo gallery 数码相机的超级伴侣,轻松管理和编辑照片,还能制作全景美图!
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

Looking for last minute shopping deals?  
Find them fast with Yahoo! Search.  http://tools.search.yahoo.com/newsearch/category.php?category=shopping

More information about the gromacs.org_gmx-users mailing list