pmx launch CV 19
Version 2

Work-in-progress

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

Inputs

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

Steps

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

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
help Creators and Submitter
Creators
Not specified
Submitter
Activity

Views: 87

Created: 11th Jun 2020 at 11:31

Last updated: 11th Jun 2020 at 11:35

Last used: 4th Aug 2020 at 19:00

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