[gmx-users] generate topology file containing all parameters?
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jul 21 09:31:41 CEST 2006
David Mobley wrote:
> 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
> gmx-users mailing list gmx-users at gromacs.org
> 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 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
More information about the gromacs.org_gmx-users