If you plan to extract anything explicitly related to water from your
reruns -- very much so. Basically unusable trajectories.
Alex
On 4/11/2018 1:48 AM, Harry Mark Greenblatt wrote:
B”SD
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?
Thanks
Harry
--------------------------------------------------------------------
Harry M. Greenblatt
Associate Staff Scientist
Dept of Structural Biology
harry.greenbl...@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
Israel
--
Gromacs Users mailing list
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
* For (un)subscribe requests visit
https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a
mail to gmx-users-requ...@gromacs.org.
