missing improper parameters for CHARMM force field.

Sal sria... at uci.edu
Sun Oct 11 18:33:54 CEST 2015


Hi everyone,
In my FIST run, I get the following warning:

 FORCEFIELD| Missing Out of plane bend ( CT1,   O, NH1,   C)               
     

I'm using charmm parameter type and my CP2K version is 2.6.1 (SVN source 
code revision svn:15284), compiled with gcc-4.8.2. 
CHARMM uses wildcards to handle these types of improper torsions using  "O 
 X X C" pattern in which X is replaced by the required atom types.

But, I think CP2K doesn't recognize this pattern. Even once I provide these 
parameters, (with the different possibilities)  in my param file as:
O    CT1  NH1  C     120.0            0      0.0000    
C    O    NH1  CT1   120.0            0      0.0    
CT1  O    NH1  C     120.0            0      0.0    

I'm still getting the same warning.

I also tried providing them in MM driver under forcefield as:

    &FORCEFIELD
...............
............    
      &IMPROPER
          KIND  CHARMM
          ATOMS CT1 O  NH1 C  
          K    120.0   
          PHI0 0.0 
      &END IMPROPER
 
But this didn't help either. Has anyone here experienced same problem so 
that tell me what I'm doing wrong? 


Thanks for your time.

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