[gmx-users] affect of water removal on subsequent energy calculations

Harry Mark Greenblatt harry.greenblatt at weizmann.ac.il
Wed Apr 11 09:48:45 CEST 2018


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           harry.greenblatt at weizmann.ac.il<../../owa/redir.aspx?C=QQgUExlE8Ueu2zs5OGxuL5gubHf97c8IyXxHOfOIqyzCgIQtXppXx1YBYaN5yrHbaDn2xAb8moU.&URL=mailto%3aharry.greenblatt%40weizmann.ac.il>
Weizmann Institute of Science        Phone:  972-8-934-6340
234 Herzl St.                        Facsimile:   972-8-934-3361
Rehovot, 7610001

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