[gmx-developers] Accessing forcefield data

David spoel at xray.bmc.uu.se
Tue Jul 6 23:03:35 CEST 2004

On Tue, 2004-07-06 at 21:41, Martin Ulmschneider wrote:
> Hi,
> I would like to check the forcefield data (i'm interested in the 
> forcefield bond lengths r0 and angles alpha0) in gromacs. Could you 
> please tell me which structure they are in and how i can access them? 
> E.g. the mass of atom j can be accessed by  mass = top->atoms.atom[j].m. 
> Is there a simlar way to access b0 and alpha0?
wouldn't you rather browse through the text files in share/top ?
otherwise you'll have to decipher the idef structure of the topology.
> Many thanks!!!
> Martin
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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://xray.bmc.uu.se/~spoel

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