From: Maria Musgaard (musgaard_at_chem.au.dk)
Date: Sat Jul 02 2011 - 03:03:26 CDT
Hi Ranyere,
You can use catdcd to merge the dcd files after simulation – check out
<http://www.ks.uiuc.edu/Development/MDTools/catdcd/>
http://www.ks.uiuc.edu/Development/MDTools/catdcd/
Cheers,
Maria
Fra: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] På vegne af
Ranyere Deyler
Sendt: 2. juli 2011 09:26
Til: namd-l_at_ks.uiuc.edu
Emne: namd-l: restart simulation writing in the same .dcd file.
Dear NAMD users, the energy was out for some time, so the simulation i was
performing on the cluster stopped. Now i want to restart using the restart
files, but i need NAMD to keep writing at the same dcd file, it can't
overwrite the old one, because the analysis i'm going to do require only one
dcd file, i can't have multiples.
So is there some tag on NAMD to tell it to keep saving the coordinates on
the same dcd file? Or if there isn't really a way of doing that, if someone
knows how to merge two dcd files.
Thanks everyone!
Ranyere D. Trindade
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:57:23 CST