[gmx-developers] Accessing forcefield data

Martin Ulmschneider ulmschne at caspur.it
Tue Jul 6 23:17:40 CEST 2004


I am adding an extra force in gromacs. This force depends on the 
forcefield values of r0 and angle0 (i.e. the forcefield bondlength and 
angle). Hence i would prefer to access r0 and angle0 in the CODE rather 
than writing a new forcefield file loader. Is this very difficult to access?
Best wishes,

David wrote:
> On Tue, 2004-07-06 at 21:41, Martin Ulmschneider wrote:
>>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!!!
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