What Jason said. For simplicity's sake, we avoided using phase shifts.
On Tue, Sep 23, 2014 at 12:01 PM, Jason Swails <jason.swails.gmail.com> wrote:
> On Tue, 2014-09-23 at 15:09 +0000, ABEL Stephane 175950 wrote:
>> Hello all,
>>
>> I am trying to convert some GLYCAM parameters to simulations with the GROMACS code. But I am confused how to convert the dihedral terms where the barrier height values are negative. For instance in the GLYCAM06j, one can find the following dihedral parameter:
>>
>> Os-Cj-Cj-Cg 1 -13.00 0.0 2 SCEE=1.0 SCNB=1.0 copy of Os-Ck-Ck-Cg
>>
>> What is the meaning of < 0 value ?
>
> It should have the same effect as a 180 degree phase shift, I believe.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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--
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Tue Sep 23 2014 - 15:30:02 PDT
