g_lie – free energy estimate from linear combinations VERSION 4.0.1 Synopsisg_lie -f ener.edr -o lie.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -Elj real -Eqq real -Clj real -Cqq real -ligand string Descriptiong_lie computes a free energy estimate based on an energy analysis from. One needs an energy file with the…
g_lie – free energy estimate from linear combinations VERSION 4.0.1 Synopsisg_lie -f ener.edr -o lie.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -Elj real -Eqq real -Clj real -Cqq real -ligand string Descriptiong_lie computes a free energy estimate based on an energy analysis from. One needs an energy file with the…
g_kinetics – derives information about kinetic processes from you trajectories VERSION 4.0.1 Synopsisg_kinetics -f temp.xvg -d data.xvg -d2 data2.xvg -o ft_all.xvg -o2 it_all.xvg -o3 ft_repl.xvg -ee err_est.xvg -g remd.log -m melt.xvg -[no]h -nice int -tu enum -[no]w -[no]xvgr -[no]time -b real -e real -bfit real -efit real -T real -n int -cut real -ucut real…
g_kinetics – derives information about kinetic processes from you trajectories VERSION 4.0.1 Synopsisg_kinetics -f temp.xvg -d data.xvg -d2 data2.xvg -o ft_all.xvg -o2 it_all.xvg -o3 ft_repl.xvg -ee err_est.xvg -g remd.log -m melt.xvg -[no]h -nice int -tu enum -[no]w -[no]xvgr -[no]time -b real -e real -bfit real -efit real -T real -n int -cut real -ucut real…
highway – X-windows gadget for highway simulations VERSION 4.0.1 Synopsishighway -f highway.dat -[no]h -nice int Descriptionhighway is the gromacs highway simulator. It is an X-windows gadget that shows a (periodic) Autobahn with a user defined number of cars. Fog can be turned on or off to increase the number of crashes. Nice for a background…
highway – X-windows gadget for highway simulations VERSION 4.0.1 Synopsishighway -f highway.dat -[no]h -nice int Descriptionhighway is the gromacs highway simulator. It is an X-windows gadget that shows a (periodic) Autobahn with a user defined number of cars. Fog can be turned on or off to increase the number of crashes. Nice for a background…
g_helixorient – calculates local pitch/bending/rotation/orientation inside helices VERSION 4.0.1 Synopsisg_helixorient -s topol.tpr -f traj.xtc -n index.ndx -oaxis helixaxis.dat -ocenter center.dat -orise rise.xvg -oradius radius.xvg -otwist twist.xvg -obending bending.xvg -otilt tilt.xvg -orot rotation.xvg -[no]h -nice int -b time -e time -dt time -[no]xvgr -[no]sidechain -[no]incremental Descriptiong_helixorient calculates coordinates and direction of the average axis inside an…
g_helixorient – calculates local pitch/bending/rotation/orientation inside helices VERSION 4.0.1 Synopsisg_helixorient -s topol.tpr -f traj.xtc -n index.ndx -oaxis helixaxis.dat -ocenter center.dat -orise rise.xvg -oradius radius.xvg -otwist twist.xvg -obending bending.xvg -otilt tilt.xvg -orot rotation.xvg -[no]h -nice int -b time -e time -dt time -[no]xvgr -[no]sidechain -[no]incremental Descriptiong_helixorient calculates coordinates and direction of the average axis inside an…
g_helix – calculates basic properties of alpha helices VERSION 4.0.1 Synopsisg_helix -s topol.tpr -n index.ndx -f traj.xtc -to gtraj.g87 -cz zconf.gro -co waver.gro -[no]h -nice int -b time -e time -dt time -[no]w -r0 int -[no]q -[no]F -[no]db -prop enum -[no]ev -ahxstart int -ahxend int Descriptiong_helix computes all kind of helix properties. First, the peptide…
g_helix – calculates basic properties of alpha helices VERSION 4.0.1 Synopsisg_helix -s topol.tpr -n index.ndx -f traj.xtc -to gtraj.g87 -cz zconf.gro -co waver.gro -[no]h -nice int -b time -e time -dt time -[no]w -r0 int -[no]q -[no]F -[no]db -prop enum -[no]ev -ahxstart int -ahxend int Descriptiong_helix computes all kind of helix properties. First, the peptide…
g_hbond – computes and analyzes hydrogen bonds VERSION 4.0.1 Synopsisg_hbond -f traj.xtc -s topol.tpr -n index.ndx -num hbnum.xvg -g hbond.log -ac hbac.xvg -dist hbdist.xvg -ang hbang.xvg -hx hbhelix.xvg -hbn hbond.ndx -hbm hbmap.xpm -don donor.xvg -dan danum.xvg -life hblife.xvg -nhbdist nhbdist.xvg -[no]h -nice int -b time -e time -dt time -[no]xvgr -[no]ins -a real -r real…
g_hbond – computes and analyzes hydrogen bonds VERSION 4.0.1 Synopsisg_hbond -f traj.xtc -s topol.tpr -n index.ndx -num hbnum.xvg -g hbond.log -ac hbac.xvg -dist hbdist.xvg -ang hbang.xvg -hx hbhelix.xvg -hbn hbond.ndx -hbm hbmap.xpm -don donor.xvg -dan danum.xvg -life hblife.xvg -nhbdist nhbdist.xvg -[no]h -nice int -b time -e time -dt time -[no]xvgr -[no]ins -a real -r real…
g_h2order – computes the orientation of water molecules VERSION 4.0.1 Synopsisg_h2order -f traj.xtc -n index.ndx -nm index.ndx -s topol.tpr -o order.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -d string -sl int DescriptionCompute the orientation of water molecules with respect to the normal of the box. The program determines the average…
g_h2order – computes the orientation of water molecules VERSION 4.0.1 Synopsisg_h2order -f traj.xtc -n index.ndx -nm index.ndx -s topol.tpr -o order.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -d string -sl int DescriptionCompute the orientation of water molecules with respect to the normal of the box. The program determines the average…
g_gyrate – calculates the radius of gyration VERSION 4.0.1 Synopsisg_gyrate -f traj.xtc -s topol.tpr -n index.ndx -o gyrate.xvg -acf moi-acf.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -nmol int -[no]q -[no]p -[no]moi -nz int -acflen int -[no]normalize -P enum -fitfn enum -ncskip int -beginfit real -endfit real Descriptiong_gyrate computes the radius…
g_gyrate – calculates the radius of gyration VERSION 4.0.1 Synopsisg_gyrate -f traj.xtc -s topol.tpr -n index.ndx -o gyrate.xvg -acf moi-acf.xvg -[no]h -nice int -b time -e time -dt time -[no]w -[no]xvgr -nmol int -[no]q -[no]p -[no]moi -nz int -acflen int -[no]normalize -P enum -fitfn enum -ncskip int -beginfit real -endfit real Descriptiong_gyrate computes the radius…
grompp – makes a run input file VERSION 4.0.1 Synopsisgrompp -f grompp.mdp -po mdout.mdp -c conf.gro -r conf.gro -rb conf.gro -n index.ndx -p topol.top -pp processed.top -o topol.tpr -t traj.trr -e ener.edr -[no]h -nice int -[no]v -time real -[no]rmvsbds -maxwarn int -[no]zero -[no]renum DescriptionThe gromacs preprocessor reads a molecular topology file, checks the validity of…
grompp – makes a run input file VERSION 4.0.1 Synopsisgrompp -f grompp.mdp -po mdout.mdp -c conf.gro -r conf.gro -rb conf.gro -n index.ndx -p topol.top -pp processed.top -o topol.tpr -t traj.trr -e ener.edr -[no]h -nice int -[no]v -time real -[no]rmvsbds -maxwarn int -[no]zero -[no]renum DescriptionThe gromacs preprocessor reads a molecular topology file, checks the validity of…
gmxdump – makes binary files human readable VERSION 4.0.1 Synopsisgmxdump -s topol.tpr -f traj.xtc -e ener.edr -cp state.cpt -om grompp.mdp -[no]h -nice int -[no]nr Descriptiongmxdump reads a run input file ( .tpa/ .tpr/ .tpb), a trajectory ( .trj/ .trr/ .xtc) or an energy file ( .ene/ .edr) and prints that to standard output in a…
gmxdump – makes binary files human readable VERSION 4.0.1 Synopsisgmxdump -s topol.tpr -f traj.xtc -e ener.edr -cp state.cpt -om grompp.mdp -[no]h -nice int -[no]nr Descriptiongmxdump reads a run input file ( .tpa/ .tpr/ .tpb), a trajectory ( .trj/ .trr/ .xtc) or an energy file ( .ene/ .edr) and prints that to standard output in a…