This link should help: http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts
- John > Dear gromacs users > > I am doing md simulation of protein in a cluster system with > Slurm Workload Manager using following job file: > --------------------------------------------------------------------------- > #! /bin/bash > #SBATCH --job-name Pr_lig > #SBATCH -n 28 > #SBATCH --time 300:30:00 > #SBATCH --mem 50000 > #SBATCH --partition gpu > > module load gnu8 > module load openmpi3 > module load gromacs > > #gmx grompp -f nvt.mdp -c em2.gro -p topol.top -o nvt.tpr -n index.ndx > #gmx mdrun -v -nb gpu -deffnm nvt >& nvt.job & > gmx energy -f nvt.edr -o temperature.xvg > --------------------------------------------------------------------------- > After runing job file, How to select temperature to compute using gmx > energy? > > In clusters without Slurm Workload Manager, for gmx energy analysis, > there was a list of parameters to select by user. > > Please guide me. > > Best, > Atila > -- > 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. > -- 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.