2 Nov
2005
2 Nov
'05
3:06 p.m.
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