Calculate MSDs during MD run

[Johannes Wagner]

Hi Marcella,

I figured that, finding
REF0_FILENAME 
under &MSD

however the error remains the same.
What format do both, the REF0 and the trajectory, need to have? both are 
XMOL in my case, one containing the entire trajectory, the other only the 
first step
like this 

ref0.xyz
      Cryst x
 i =        0, time =        0.000, E =       -16.1066791009
  O         4.4494725764        0.8609855793        6.0981987308
  O         3.8029095709        2.7229831166        4.5699381898
  O         4.0118989226        2.7023681308        1.2194938263
  O         6.0462348498        3.2953089592        5.9203028333
  O         3.2241009956        5.5031225318        4.3400008035
..
..




Am Montag, 3. August 2015 11:23:12 UTC+2 schrieb Marcella Iannuzzi:
>
> Hi
>
> The MSD calculation with REFTRAJ needs a 
> Reference coordinates file
>
> Regards
>
> Marcella 
>
>
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