ValueError: for atom type CC322, 0 parameters found (expecting 1, found: [])

[krlitros87]

Hi you all,
I'm trying to get the glycerol parameters for gromacs, and i found some parameters on CHARMM. So basically i created my .psf file, aka: glycerol_.psf, but when i'm trying to generated my topol.top file i got the next error message:

    mainapp.charmmpar.CharmmPar    - ERROR    - section NONB - number of fields didn't match: 12 
      CUTNB 14.0  CTOFNB 12.0  CTONNB 10.0  EPS 1.0  E14FAC 1.0  WMIN 1.5
    Traceback (most recent call last):
      File "/usr/local/bin/psf2top.py", line 107, in <module>
        main()
      File "/usr/local/bin/psf2top.py", line 96, in main
        par.add_params_to_system(psfsys, panic_on_missing_param=True)
      File "/Users/krlitros87/Downloads/PyTopol-master/pytopol/parsers/charmmpar.py", line 296, in         add_params_to_system
        raise ValueError(msg)
    ValueError: for atom type CC322, 0 parameters found (expecting 1, found: [])

I just checked the param file, and the parameters are there :/

So i really don't know what may be happening :/
Hope someone can help me.
btw,
the command i used was:

psf2top.py -p ../../Doctorado/Glycerol/Glycerol_.psf -c ../../Doctorado/Glycerol/par_all36_carb.prm

Cheers,
ps- (sorry for my poor english)

[resal81]

Hi,

Can you run a test by replacing CUTNB with cutnb in the par_all36_carb.prm file and see if it works?

[krlitros87]

it worked!!!
I didn't know the script was CASE sensitive.
Thanks a lot.
Cheers,

[resal81]

You're welcome!

Well this is a bug in the program and it shouldn't be case-sensitive for the cutnb line. I'll fix it in the next version.