> So far people have just refered me to the documentation.
> I have looked through the docs and the file specification
> and there is not enough information to let me know what the values are.
>
> Here is a line example from parm99.dat
> C -CT 317.0 1.522 JCC,7,(1986),230; AA
>
> What are these numbers?
http://ambermd.org/formats.html#parm.dat
- 4 - ***** INPUT FOR BOND LENGTH PARAMETERS *****
IBT , JBT , RK , REQ
FORMAT(A2,1X,A2,2F10.2)
IBT,JBT Atom symbols for the two bonded atoms.
RK The harmonic force constant for the bond "IBT"-"JBT".
The unit is kcal/mol/(A**2).
REQ The equilibrium bond length for the above bond in angstroms
The input is terminated by a blank card.
See if you can generalize from that to understand the rest of parm.dat
format.
Bill
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Received on Mon Mar 15 2010 - 14:30:02 PDT
