VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Fri Oct 26 2018 - 10:09:08 CDT

psfgen (vmd in text mode) reported

> psfgen) applying patch ZAHI to 2 residue(s)
> psfgen) unknown atom type CG205
> psfgen) add atom failed in patch ZAHI
> ERROR: failed to apply patch
>
where

> PRES ZAHI 1.449 ! patch for ligand-HSP bonding
> ! Patch must be 1-HSP and 2-ZPN
> ! use in patch statement
> ! follow with AUTOgenerate ANGles DIHEdrals command
> GROUP !
> ATOM 2C10 CG311 0.332 !
> ATOM 2C9 CG314 0.199 !
> ATOM 2H91 HGA1 0.09 !
> ATOM 2C8 CG321 0.127 !
> ATOM 2C7 CG205 0.333 ! CD2--NE2--CE1
> GROUP ! /
> ATOM 2CD2 CPH1 0.219 ! C10--C9--C8--C7
> ATOM 2NE2 NR3 -0.20 ! |
> ATOM 2CE1 CPH2 0.349 ! H91
> DELETE ATOM 2H92
> DELETE ATOM 1HE2
> BOND 2C9 1NE2
> IMPR NE2 CD2 CE1 C9
> IMPR NE2 CE1 CD2 C9
>

thins C7-enlarged PRES was included into top_all36_cgenff.rtf.

I am unable to correct my mistake because CG205 is defined in
top_all36_cgenff.rtf
Grateful for advice

francesco pietra