| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/share/scripts/inverse/ |
| H A D | run_gromacs.sh | 49 confout="$(csg_get_property cg.inverse.gromacs.conf_out)"
88 for i in tpr mdp conf confout index topol_in checkpoint; do
109 critical cp "${confout}" ../"${conf}"
188 …confout}" -o "${traj%.*}".trr -x "${traj%.*}".xtc ${multidir:+-multidir} "${multidir[@]}" ${mdrun_…
192 …${dir}/${confout} ]] || [[ -z "$(critical sed -n '/[nN][aA][nN]/p' ${dir}/${confout})" ]] || die "…
195 …[[ ! -f ${confout} ]] || [[ -z "$(critical sed -n '/[nN][aA][nN]/p' ${confout})" ]] || die "${0##*…
200 [[ -f ${confout} ]] || echo "Dummy file created by ${0##*/}" > "${confout}"
|
| H A D | functions_gromacs.sh | 85 [[ $1 = "--no-traj" ]] && [[ -f $confout ]] && return 0
86 [[ -f $traj ]] && [[ -f $confout ]] && return 0
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg/csg-da5c1dc/share/scripts/inverse/ |
| H A D | run_gromacs.sh | 49 confout="$(csg_get_property cg.inverse.gromacs.conf_out)"
88 for i in tpr mdp conf confout index topol_in checkpoint; do
109 critical cp "${confout}" ../"${conf}"
188 …confout}" -o "${traj%.*}".trr -x "${traj%.*}".xtc ${multidir:+-multidir} "${multidir[@]}" ${mdrun_…
192 …${dir}/${confout} ]] || [[ -z "$(critical sed -n '/[nN][aA][nN]/p' ${dir}/${confout})" ]] || die "…
195 …[[ ! -f ${confout} ]] || [[ -z "$(critical sed -n '/[nN][aA][nN]/p' ${confout})" ]] || die "${0##*…
200 [[ -f ${confout} ]] || echo "Dummy file created by ${0##*/}" > "${confout}"
|
| H A D | functions_gromacs.sh | 85 [[ $1 = "--no-traj" ]] && [[ -f $confout ]] && return 0
86 [[ -f $traj ]] && [[ -f $confout ]] && return 0
|
| /dports/science/plumed/plumed2-2.7.2/src/reference/ |
| H A D | MetricRegister.h | 106 std::unique_ptr<T> confout( create<T>( rtype ) ); in create()
107 confout->read( pdb ); in create()
108 return confout; in create()
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/single_chain/ |
| H A D | run_boltzmann.sh | 3 if [ ! -f confout.gro ]; then
|
| H A D | run_fmatch.sh | 3 if [ ! -f confout.gro ]; then
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/single_chain/ |
| H A D | run_boltzmann.sh | 3 if [ ! -f confout.gro ]; then
|
| H A D | run_fmatch.sh | 3 if [ ! -f confout.gro ]; then
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/urea-water/atomistic/ |
| H A D | run.sh | 24 csg_map --top topol.tpr --trj confout.gro --cg "urea.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/urea-water/atomistic/ |
| H A D | run.sh | 24 csg_map --top topol.tpr --trj confout.gro --cg "urea.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.062/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.938/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol-water/X_0.5/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol-water/X_0.5/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol-water/X_0.938/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol-water/X_0.062/atomistic/ |
| H A D | run.sh | 18 csg_map --top topol.tpr --trj confout.gro --cg "methanol.xml;water.xml" --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/methanol/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg methanol.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/hexane/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg hexane.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/spce/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg water.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/csg-tutorials-2b7b657/propane/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg propane.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/hexane/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg hexane.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/spce/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg water.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/methanol/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg methanol.xml --out conf_cg.gro
|
| /dports/science/votca/votca-2021.2-18560-gfbe18d971/csg-tutorials/propane/atomistic/ |
| H A D | run.sh | 21 csg_map --top topol.tpr --trj confout.gro --cg propane.xml --out conf_cg.gro
|