[gmx-developers] Accessing forcefield data

Martin Ulmschneider ulmschne at caspur.it
Tue Jul 6 21:41:42 CEST 2004


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?

Many thanks!!!

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