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
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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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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