[gmx-developers] double precision minimization accuracy limits.

Mark Abraham Mark.Abraham at anu.edu.au
Wed Jan 23 00:26:03 CET 2008

David.Osguthorpe at UCHSC.edu wrote:

> By the way I made some modifications to the tpbconv program to allow me 
> to pass full double precision coordinates
> to the program as otherwise writing out to a .gro file jumps the max 
> force and norm significantly 

This shouldn't be necessary. What were your grompp command lines before 
and after you modified things?


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