Workflow Type: Common Workflow Language
Work-in-progress

I don't even know. Only works on BSC.

Inputs

ID Name Description Type
step1_pdb_name n/a n/a
  • string
step1_pdb_config n/a n/a
  • string
step4_editconf_config n/a n/a
  • string
step6_gppion_config n/a n/a
  • string
step7_genion_config n/a n/a
  • string
step8_gppmin_config n/a n/a
  • string
step10_energy_min_config n/a n/a
  • string
step10_energy_min_name n/a n/a
  • string
step11_gppnvt_config n/a n/a
  • string
step13_energy_nvt_config n/a n/a
  • string
step13_energy_nvt_name n/a n/a
  • string
step14_gppnpt_config n/a n/a
  • string
step16_energy_npt_config n/a n/a
  • string
step16_energy_npt_name n/a n/a
  • string
step17_gppmd_config n/a n/a
  • string
step19_rmsfirst_config n/a n/a
  • string
step19_rmsfirst_name n/a n/a
  • string
step20_rmsexp_config n/a n/a
  • string
step20_rmsexp_name n/a n/a
  • string
step21_rgyr_config n/a n/a
  • string
step22_image_config n/a n/a
  • string
step23_dry_config n/a n/a
  • string

Steps

ID Name Description
step1_pdb n/a n/a
step2_fixsidechain n/a n/a
step3_pdb2gmx n/a n/a
step4_editconf n/a n/a
step5_solvate n/a n/a
step6_grompp_genion n/a n/a
step7_genion n/a n/a
step8_grompp_min n/a n/a
step9_mdrun_min n/a n/a
step10_energy_min n/a n/a
step11_grompp_nvt n/a n/a
step12_mdrun_nvt n/a n/a
step13_energy_nvt n/a n/a
step14_grompp_npt n/a n/a
step15_mdrun_npt n/a n/a
step16_energy_npt n/a n/a
step17_grompp_md n/a n/a
step18_mdrun_md n/a n/a
step19_rmsfirst n/a n/a
step20_rmsexp n/a n/a
step21_rgyr n/a n/a
step22_image n/a n/a
step23_dry n/a n/a

Outputs

ID Name Description Type
trr n/a n/a
  • File
trr_imaged_dry n/a n/a
  • File
gro_dry n/a n/a
  • File
gro n/a n/a
  • File
cpt n/a n/a
  • File
tpr n/a n/a
  • File
top n/a n/a
  • File
xvg_min n/a n/a
  • File
xvg_nvt n/a n/a
  • File
xvg_npt n/a n/a
  • File
xvg_rmsfirst n/a n/a
  • File
xvg_rmsexp n/a n/a
  • File
xvg_rgyr n/a n/a
  • File
Total size: 12.7 KB
help Creators and Submitter
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Views: 655

Created: 11th Jun 2020 at 11:31

Last updated: 9th Jul 2021 at 09:23

Last used: 28th Sep 2021 at 04:16

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Version History

Version 2 (latest) Created 11th Jun 2020 at 11:35 by Stian Soiland-Reyes

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Open master 9919057

Version 1 (earliest) Created 11th Jun 2020 at 11:31 by Stian Soiland-Reyes

Added/updated 2 files


Open master 6e661d3

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