Mark.Abraham at anu.edu.au
Mon May 28 01:33:08 CEST 2012
On 28/05/2012 8:14 AM, Igor Druz wrote:
> >/ You need to choose a large .xtc precision, or use nstxout and filter the group
> />/ afterwards./
> /I tried xtc-precision=1000000. This gives the same result as the default value//xtc-precision=1000./
That seems highly unlikely. Can you demonstrate that with gmxdump of the
> / Yet, the results are different from the analysis of the trr file./
Of course, there may not be any value in saving the coordinates in high
precision. The errors from incomplete sampling and an approximate model
physics will dominate at some point.
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