[gmx-users] generate topology file containing all parameters?

[David van der Spoel]

David Mobley wrote:
> All,
> 
> Is there any way to automatically generate a topology file containing
> all of the parameters that normally would come from the force field?
> For example, filling in each bond in the [ bonds ] section with
> explicit parameters that would instead usually come from the included
> force field file which has the [ bondtypes ] section?
> 

short answer is No.
longer answer is, it could only be done in grompp, since pdb2gmx does 
not have the appropriate information.

I assume you would like to change stuff once you have it? For viewing 
purposes gmxdump -s gives you all information of course, but not so 
nicely presented.

> Thanks,
> David
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> 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


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++