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...as was pointed out, it is worth saying that there are no electrostatic
or non-bonded terms for 1-2 and 1-3 interactions in AMBER.  So, zero would
be ok.  But, the terms are zero to start with.


On Thu, Jul 27, 2017 at 8:31 AM, Lachele Foley <[log in to unmask]> wrote:

> I am unfamiliar with the modeling procedures in Lammps.  I am concerned by
> the use of '0.0' as a weighting factor.  The true default weighting factors
> are 1.0, 1.0, 0.5 and 1.0, 1.0, 0.8333.  That is, 1-2 and 1-3 interactions
> are not changed from their entries in the parameter files, and, thus are
> effectively multiplied by 1.0.  Multiplying by zero would have undesirable
> effects, but perhaps the Lammps format responds appropriately to such a
> designation.
>
> For GLYCAM parameters, the 1-4 weights should be 1.0 as well.  These are
> indicated in the parameter file.  To see what I mean, search the file at
> the following link for the terms SCEE and SCNB: http://glycam.org/docs/
> forcefield/wp-content/uploads/sites/6/2014/02/GLYCAM_06j.dat
>
>
> On Wed, Jul 26, 2017 at 1:52 PM, Naveen Kumar Vasudevan <
> [log in to unmask]> wrote:
>
>> Hi all,
>>
>> I am simulating CNC using GLYCAM in Lammps, where I use the special_bonds
>> command to define the weighing factors for  1-2,1-3,1-4 atom's  LJ
>> interaction and Coulombic interactions.
>>
>> I am using AMBER's weighing factor values of 0.0, 0.0, 0.5 (LJ
>> interactions) and 0.0, 0.0, 0.8333 (Coulombic) for 1-2,1-3,1-4 interactions
>> respectively.
>>
>> Are these weighing factors fine for GLYCAM as well.
>>
>> Thank you,
>>
>> Regards
>> Naveen
>>
>
>
>
> --
> :-) Lachele
> Lachele Foley
> CCRC/UGA
> Athens, GA USA
>



-- 
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA