[gmx-users] LJ parameters formula in OPLS-AA

[David]

On Fri, 2003-09-26 at 20:56, Alexandre Suman de Araujo wrote:
> Hi Gmxers!!!!
> 
> I'm looking for some LJ parameters for Pb and I was looking to the 
> ffgmxnb.itp and ffoplsaanb.itp and I saw that for the same atom type (Ca 
> for example), the parameters are different in both files.
> My question is: The expressions:
> 
> C6 = 4*Epsilon*Sigma^6
> C12 = 4*Epsilon*Sigma^12
> 
> Is the same for ffgmx and ffoplsaa???? Or to oplsaa the convention is 
> another????
> '

opls stores values as epsilon and sigma, gromos as c6 and c12


> Thank's a lot!!!
> 
> []'s
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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