In an effort to reduce the size of output xtc files of simulations of large 
systems, we thought of saving these files without water molecules.

  It occurred to us, however, that upon subsequent cpu-only reruns in order to 
do energy calculations, these results would be adversely affected, since the 
water molecules are not stored in the xtc file.

Is this indeed a concern?



Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology           
Weizmann Institute of Science        Phone:  972-8-934-6340
234 Herzl St.                        Facsimile:   972-8-934-3361
Rehovot, 7610001

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