I'm not sure whether that's the same units. For example, for the harmonic
bond force, the website says [1] the equilibrium length is in angstroms.
However the C-C bond length for example is listed as 0.1525. The C-C bond
length (in diamond) is 154 pm or 0.154 nm leading me to suspect that the
bond length given is in nm, contrary to the what it says on the website you
linked.
Thanks,
--Sid
[1]
- 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.
On Mon, Feb 5, 2018 at 11:06 AM, Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> it looks like they are just reporting the standard parameters from ff14SB.
> You can look on the Amber web site for descriptions of our force field
> fields and the units.
> http://ambermd.org/formats.html#parm.dat
>
>
> On Sun, Feb 4, 2018 at 5:16 PM, Siddhartha Jain <tmfs10.gmail.com> wrote:
>
> > Hi,
> >
> > What are the units used in the ff14sb force field xml file (
> > https://github.com/choderalab/openmm-forcefields/blob/
> > master/amber/ffxml/ff14SB.xml
> > )?
> >
> > Thanks!
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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https://tmfs10.github.io
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Received on Mon Feb 05 2018 - 08:30:03 PST
