MD_output.tar.gz <https://drive.google.com/file/d/1aJewpvBzeeH4C6o53nCl2qaPTCFDaDeD/view?usp=drive_web> Greetings Sir/Madam
I am running MD simulation using commands listed below- _______________________________________________________________________________________________________________________________________ gmx pdb2gmx -ignh -f protein.pdb gmx editconf -f ligand.pdb -o ligand.gro gmx editconf -f conf.gro -o newbox.gro -bt dodecahedron -d 1.0 gmx solvate -cp newbox.gro -cs spc216.gro -p topol.top -o solv.gro gmx grompp -f em.mdp -c solv.gro -p topol.top -o ions.tpr gmx genion -s ions.tpr -o solv_ions.gro -p topol.top -pname NA -nname CL -neutral gmx grompp -f em_real.mdp -c solv_ions.gro -p topol.top -o em.tpr gmx mdrun -v -deffnm em gmx make_ndx -f em.gro -o index.ndx gmx grompp -f nvt.mdp -c em.gro -p topol.top -n index.ndx -o nvt.tpr gmx mdrun -v -deffnm nvt gmx grompp -f npt.mdp -c nvt.gro -t nvt.cpt -p topol.top -n index.ndx -o npt.tpr gmx mdrun -v -deffnm npt gmx grompp -f md.mdp -c npt.gro -t npt.cpt -p topol.top -n index.ndx -o md_0_20.tpr gmx mdrun -v -deffnm md_0_20 _____________________________________________________________________________________________________________________________________ I have attached the tar file for generated output files from complete gromacs run. I am not an expert user of gromacs. So which file I can use as state.cpt and what is the command to rerun my stopped MD run? Thank you! -- Thanks & regards ~ Sudha Bhagwati -- 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.
