> Okay now the first term of the wikipedia amber force is accounted for...i=
> e Bonds.
>
> What about all the other parameters necessary to compute angles, torsions,=
> electrostatics and vanderwalls?
If you read the rest of parm.dat format, you should be able to
figure this out.
> And how did you know that=20
> parm99.dat was for Bonds? There is nothing to suggest that in the file its=
> elf.
The documentation says so.
> There is no header before it starts listing values. I'm just looking at th=
> e file
> opening it with a text editor. Are you looking at it with a different meth=
> od?
>
> Thanks and keep the info coming 1/6 accounted for now.
I'm done, good luck with that attitude.
Bill
> 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 angs=
> troms
>
> 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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>
> =20
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Received on Mon Mar 15 2010 - 17:30:03 PDT
