[gmx-users] Where are equilibrium values stored?

j.m.shy+csuohio.edu at sims.csuohio.edu j.m.shy+csuohio.edu at sims.csuohio.edu
Tue Aug 3 20:33:38 CEST 2004

Hello everyone,

I'm writing a program to work with Gromacs and, since I'm a relatively new user, perhaps someone can 
tell me what variables equilibrium bond angles, bond lengths, and equilibrium dihedral angles are 
stored in. 

Also, am I correct to assume that these values, once they are read in (from, for example, a .tpr file), are 
modified during an optimization such as that performed by do_lbfgs? If so, where exactly (in do_lbfgs)?

Any and all help is much appreciated.


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