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

LeeHui emiemismile at hotmail.com
Fri Feb 15 17:57:13 CET 2008

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!

More information about the gromacs.org_gmx-users mailing list