[gmx-users] Result difference between Gromacs and other pakages, is it a bugs??(oplsaa)

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 11 12:45:01 CEST 2003

On Wed, 2003-06-11 at 12:24, PeiQuan Chen wrote:
> Dear gmx-users:
> >  you can try to make it lower, or use the conjugate gradient algorithm
>    I have even make it lower to 1.0e-05 and use the conjugate gradient algorithm to do em,
> But the result is just a little change.
>    Because of this, I suspect that whether that compuatational energic result using oplsaa force field
> is reliable. When I do MD with this force field, whether the energy of the system is correct?
Have you done an exact comparison of parameters?

> Sincerely yours
> ---- 
> PeiQuan Chen
> ________________________________________________________________________
> PeiQuan Chen 	Department of Chemistry, Nankai University
> WeiJin Road 94, TianJin, 300071, P.R.China
> phone:	(86)2223506728		Mobile Phone: (+86)13920675030
> gromacs at 163.com	
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David van der Spoel <spoel at xray.bmc.uu.se>

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