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[modeller_usage] add new residue type




Hi, Modeller

I am trying to add a ligand as new residue type. My ligand is acetylcholine. I found its topology in CHARMM /toppar/top_all27_port_lipid.rtf as ACHO. This is how I did:

I copy the part from CHARMM file for ACHO to the end of $MODLIB/top_heav.lib.
Then add a line at the end of $MODLIB/restyp.lib
      142 | ACH                 | # | ACHO | acetylcholine

I use # in the alignment file

I have the following in my top file:
SET TOPLIB              = '$(LIB)/top_heav.lib'
SET PARLIB              = '$(LIB)/par.lib'
SET HETATM_IO           = 'ON'

However, mod7v7 still indicate that I have unknown residue type. Where I was wrong?

Thank you

Hailong