[gmx-users] Tabscale

[Erik Lindahl]

Hi,

Not without hacking the code. The tabscale is selected as 500 points/nm 
in single and 2000 points/nm in double. With the cubic spline 
interpolation, this essentially gives you full single precision 
accuracy, and almost full double precision accuracy for all common 
potential forms, respectively.

Cheers,

Erik


On Tuesday, September 16, 2003, at 09:26 AM, Yuguang Mu wrote:

> Hi All,
> Inthe log file always printed out the following lines:
>
> Table routines are used for coulomb: TRUE
> Table routines are used for vdw:     FALSE
> Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
> Cut-off's:   NS: 1   Coulomb: 1   LJ: 1
> Generated table with 2000 data points for COUL.
> Tabscale = 2000 points/nm
> Generated table with 2000 data points for LJ6.
> Tabscale = 2000 points/nm
> Generated table with 2000 data points for LJ12.
> Tabscale = 2000 points/nm
> Generated table with 3200 data points for Ewald.
> Tabscale = 2000 points/nm
> Generated table with 3200 data points for LJ6.
> Tabscale = 2000 points/nm
> Generated table with 3200 data points for LJ12.
> Tabscale = 2000 points/nm
>
> here i sthe question, could I change the Tabscale manually ?
>
>
> Dr. Yuguang Mu
> Institute for Physical and Theoretical Chemistry
> J.W. Goethe University Frankfurt am Main
> Marie Curie Str. 11
> 60439 Frankfurt/Main, Germany
> Tel: +49-(0)69-798-29711
>
>
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