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

[Alan Dodd]

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 ?


Thanks, 


Hui 
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