[gmx-users] double precision & PME

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Thu Jul 11 20:19:32 CEST 2002

Dear All,

I simulate the peptide in water and I have the following problems:

if the single precision is used then everything is fine.

if the double precision is used then I got the shake error if the PME is
used and OK if the cutoff is used.

Can anyone help me? Thanks in advance.



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