[gmx-users] Question about the SASA value per residue
Hi all, I have a quick question about the value obtained for the SASA calculation on a per residue basis (-or flag). Is this value the absolute SASA for each residue? Best wishes, Akash -- 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.
[gmx-users] trajectory error
Dear all I have performed a 400 ns mdrun in GROMACS-2016.3. Due to some problem the job was crushed then I rerun the simulation using state.cpt file (this happened few more times). The job is finished now but when I am trying to process the traj.trr file it shows an error after 20 ns and the program stop working. Fatal error Failed to find GROMACS magic number in trr frame header, so this is not a trr file! How to solve this error? Thanks Sunipa Sarkar -- 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.
