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

PeiQuan Chen gromacs at 163.com
Wed Jun 11 12:26:01 CEST 2003

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?

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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