Hi, Is it possible to use a newer version of Gromacs?
Benson On 10/9/18 11:15 AM, Andreas Mecklenfeld wrote: > Dear Gromacs users, > > > I've a question regarding the rerun option of the mdrun command in > Gromacs 2016.1. It seems as if the calculation is repeatedly performed > for the last frame (until killed by the work station). The output is > > "Last frame 1000 time 2000.000 > > WARNING: Incomplete header: nr 1001 time 2000" > > > My goal is to alter the .top-file (new) and calculate energies with > previously recorded coordinates (old): "gmx grompp -f old_PROD.mdp -c > old_PROD.gro -p new_topol.top -o new_PROD.tpr" > > The mdrun looks like "gmx mdrun -rerun old_PROD.trr -deffnm new_PROD" > > > Is there a way to fix this? > > > Thanks, > > Andreas > > -- 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.
