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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Received on Tue Sep 23 2014 - 09:30:03 PDT
