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How can I convert charmm interface FF to openmm xml?

Open wangm23456 opened this issue 2 years ago • 1 comments

charmm interface FF from charmm-gui

the rtf like this:

  • INTERFACE FF
  • topology for nanomaterials

36 1

the prm title:

  • INTERFACE FF
  • topology and parameter for caly minerals, cement minerals

the str file for simulation:

  • GENERATED BY CHARMM-GUI
  • Stream file for topology and parameter reading

! protein topology and parameter open read card unit 10 name toppar/top_all36_prot.rtf read rtf card unit 10

open read card unit 20 name toppar/par_all36m_prot.prm read para card unit 20 flex

! nucleic acids open read card unit 10 name toppar/top_all36_na.rtf read rtf card unit 10 append

open read card unit 20 name toppar/par_all36_na.prm read para card unit 20 append flex

! carbohydrates open read card unit 10 name toppar/top_all36_carb.rtf read rtf card unit 10 append

open read card unit 20 name toppar/par_all36_carb.prm read para card unit 20 append flex

! lipids open read card unit 10 name toppar/top_all36_lipid.rtf read rtf card unit 10 append

open read card unit 20 name toppar/par_all36_lipid.prm read para card unit 20 append flex

! CGENFF open read card unit 10 name toppar/top_all36_cgenff.rtf read rtf card unit 10 append

open read card unit 20 name toppar/par_all36_cgenff.prm read para card unit 20 append flex

! Phosphates and Sulfates stream toppar/toppar_all36_moreions.str

! Interface FF open read card unit 10 name toppar/top_interface.rtf read rtf card unit 10 append

open read card unit 10 name toppar/par_interface.prm read para card unit 10 append flex

stream toppar/toppar_all36_nano_lig.str stream toppar/toppar_all36_nano_lig_patch.str

! Additional topologies and parameters for synthetic polymer stream toppar/toppar_all36_synthetic_polymer.str stream toppar/toppar_all36_synthetic_polymer_patch.str stream toppar/toppar_all36_polymer_solvent.str

! Additional topologies and parameters for water and ions stream toppar/toppar_water_ions.str stream toppar/toppar_dum_noble_gases.str stream toppar/toppar_ions_won.str stream toppar/cam.str

! Additional topologies and parameters for protein stream toppar/toppar_all36_prot_arg0.str stream toppar/toppar_all36_prot_c36m_d_aminoacids.str stream toppar/toppar_all36_prot_fluoro_alkanes.str stream toppar/toppar_all36_prot_heme.str stream toppar/toppar_all36_prot_na_combined.str stream toppar/toppar_all36_prot_retinol.str stream toppar/toppar_all36_prot_model.str stream toppar/toppar_all36_prot_modify_res.str

! Additional topologies and parameters for nucleic acids stream toppar/toppar_all36_na_nad_ppi.str stream toppar/toppar_all36_na_rna_modified.str

! Additional topologies and parameters for lipids stream toppar/toppar_all36_lipid_sphingo.str stream toppar/toppar_all36_lipid_archaeal.str stream toppar/toppar_all36_lipid_bacterial.str stream toppar/toppar_all36_lipid_cardiolipin.str stream toppar/toppar_all36_lipid_cholesterol.str stream toppar/toppar_all36_lipid_dag.str stream toppar/toppar_all36_lipid_inositol.str stream toppar/toppar_all36_lipid_lnp.str stream toppar/toppar_all36_lipid_lps.str stream toppar/toppar_all36_lipid_mycobacterial.str stream toppar/toppar_all36_lipid_miscellaneous.str stream toppar/toppar_all36_lipid_model.str stream toppar/toppar_all36_lipid_prot.str stream toppar/toppar_all36_lipid_tag.str stream toppar/toppar_all36_lipid_yeast.str stream toppar/toppar_all36_lipid_hmmm.str stream toppar/toppar_all36_lipid_detergent.str stream toppar/toppar_all36_lipid_ether.str

! Additional topologies and parameters for carbohydrates stream toppar/toppar_all36_carb_glycolipid.str stream toppar/toppar_all36_carb_glycopeptide.str stream toppar/toppar_all36_carb_imlab.str

! Additional topologies and parameters for spin/fluorophore labels stream toppar/toppar_all36_label_spin.str stream toppar/toppar_all36_label_fluorophore.str

wangm23456 avatar Nov 28 '22 09:11 wangm23456