[gmx-users] xtc-precision

Mark Abraham 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 
two files?

> /  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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