thank you!
On 8/13/16 3:48 PM, David A Case wrote:
> On Fri, Aug 12, 2016, Robert Molt wrote:
>> I am confused on an aspect of parameter values in the GAFF/Amber force
>> fields. Using defaults of ff14SB for a molecule I put through
>> Antechamber, the frcmod file has the value
>>
>> CA-CA-CT-OS 1 0.000 0.000 2.000 same as X
>> -c2-c3-X
>>
>> for the above dihedral. My understanding is that the order of parameters
>> goes dividing factor, k force constant, n periodicity, phi phase angle.
> You can find this in $AMBERHOME/dat/leap/parm/gaff.dat, as X-c2-c3-X, along
> with a literature reference. Aliphatic torsions are often either very close
> to zero, or exactly zero, since there is little intrinsic barrier to rotation.
>
> ...hope this helps...dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Aug 15 2016 - 11:00:03 PDT
