[CP2K-user] [CP2K:21722] Compatibility of Amber ff19SB topology in CP2K

[Giacomo Salvadori]

Dear CP2K developers and users,

I am currently trying to use the Amber ff19SB force field in CP2K for 
geometry optimization via the MM module. I generated a standard Amber 
topology file (.prmtop) using tleap, and attempted to load it into CP2K 
using:


&FORCEFIELD
  PARMTYPE AMBER
  PARM_FILE_NAME LJ_fix.prmtop
  ...
&END FORCEFIELD


However, the run fails with the following error:

Expecting %FORMAT. Not found! Abort reading of AMBER topology file!


It appears (https://groups.google.com/g/cp2k/c/Fi02wK6Op5s) the issue 
arises from the presence of %FLAG CMAP_* sections in the prmtop file, which 
are introduced when using ff19SB. 

I have a couple of questions for the developers or anyone who might have 
encountered this:


   1. 
   
   Has this issue been addressed in the latest CP2K release (or in a 
   development branch)?
   2. 
   
   Is there any ongoing effort to support CMAP terms and full ff19SB 
   compatibility?
   
I’d greatly appreciate any insight into this issue. Thanks in advance!

Giacomo

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