Format

The force field file is keyword driven with each key block defining parameters for each molecular mechanics interaction type such as bond types, angle types, torsion types, ...etc. The key block begins with the keyword, such as "BONDS".

The lines that actually contain the parameters are sandwiched between two lines that contain "========". The lines between the keyword and the first line containing "========" are not read by the program. These lines are intended for the user to define the columns as shown below. There can be as many lines between the keyword and the first '=====' as needed.

Example:

BONDS
Atoms pot K ro Notes
i - j type (kcal/molA^2) (Ang)  
================================  
...
CA CA 1 938.0 1.400 amber95
CT CT 1 620.0 1.526 amber95
...
===============================  

 

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