[gmx-users] single-precision *.tpr data after a double-precision run
r.friedman at bioc.uzh.ch
Thu Aug 7 15:21:31 CEST 2008
Inon Sharony wrote:
> so it's an improvement of more than 6 orders of magnitude! Could it be
> that the *.trr file have the coordinates in double-precision?
> Not to be petty, but still, I had a max. force of 5.38105464411935e-05
> using the minimization procedure, and the Hessian calculation only got
> 4.32762e-04. That's still an order of magnitude that does not transfer
> from the energy minimization step to the Hessian calculation step. Why?
Sounds strange. You can try to save the forces in the trr and see if it
gets more accurate. Also, do you use the same emstep as in the em file?
I guess this determines the displacement in NMA as well.
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