Re: [AMBER] Can anyone tell me what the parm99.dat values correspond to?

From: Bill Ross <>
Date: Mon, 15 Mar 2010 14:11:34 -0700 (PDT)

> 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?

       - 4 - ***** INPUT FOR BOND LENGTH PARAMETERS *****

                    IBT , JBT , RK , REQ


         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


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Received on Mon Mar 15 2010 - 14:30:02 PDT
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