[gmx-users] Problem about OPLS Fourier dihedraltypes vs Ryckaert-Bellemans
lindahl at stanford.edu
Wed Dec 25 15:25:59 CET 2002
I'm in Europe right now, but all the files in question are on my other
portable computer, so I can't check it in detail until I get back to
In general, though:
The aliphatic carbon parameters were updated during 1999/2000 by Bill
and some additional parameters have been updated later by Kaminiski &
These are included in the Gromacs version, but if your opls-aa file is
older that might
explain the discrepancy.
I also recall that there was a factor two difference in the definition
I can't remember whether that was Amber/OPLS or if it was the improper
On Wednesday, December 25, 2002, at 06:16 AM, pqchen at eyou.com wrote:
> Dear gmx-users:
> In the official opls-aa force filed,the torsion parameters of the
> is V1=1.740kcal/mol,V2=-0.157kcal/mol,V3=0.279kcal/mol.(V0=?kcal/mol)
> And in the gromacs Rychaert-Bellemans,the torsion parameters of the
> CT-CT-CT-CT is
> Form the formula in the Gromacs manual,I find the formula as follow:
> but I can't correctly translated OPLS Fourier dihedraltypes to Gromacs
> Ryckaert-Bellemans parameters.
> Can anybody tell me how to correctly translated the Gromacs RB
> parameters to
> the Official force field.(C#->V#)?
> --Œ»∂®ø…øøµƒ√‚∑—µÁ◊”–≈œ‰ ”Ô“Ù” º˛ “∆∂Ø È«© »’¿˙∑˛ŒÒ
> Õ¯¬Á¥Ê¥¢...“⁄” Œ¥æ°
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