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

[Tsjerk Wassenaar]

Hi,

grompp allows you to write the (cpp) processed topology (-pp). Since
many parameters are controlled using cpp #define statements, cpp has
to be called to fill the values. pdb2gmx can't do that.

Cheers,

Tsjerk

On Feb 15, 2008 6:46 PM, Alan Dodd <anoddlad at yahoo.com> wrote:
> 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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-- 
Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623