I remember now that Michael is not at his computer tonight, so I did a little digging myself, but I am unfortunately not a big programmer.
My best guess is that the hack is in the subroutine set_formats of psfprm.F90 line 3540 where the idLen variable is set to 4 in the original chamber, but where our version is set to 8, even though the "EXT" flag is not true (in the else case).
Another thought is that the insertion of the previous mentioned line " 0 0 !NUMLP NUMLPH" in the psf file might be avoided by changing the subroutine read_psf_lp (psfprm.F90 line 2761)?
But Michael, please correct me if you remember otherwise!
Best,
Sarah
Den 06/08/2014 kl. 20.54 skrev Jason Swails <jason.swails.gmail.com>:
> On Wed, Aug 6, 2014 at 2:30 PM, Sarah Witzke <witzke.sdu.dk> wrote:
>
>> Hi again,
>>
>> As Michael wrote to me (in Danish) we also had the problem with the long
>> atom names from CGenFF in chamber.
>> I must admit I do not remember where Michael fixed this in the code by
>> help from Mark Williams (or was that the problem with the repeating angles?
>> - too long ago :-( )
>> - so maybe you remember Michael?
>> This fix is the reason I stick to "our", old version of chamber :-) -
>> maybe this is not worth spending too much time on since Jason has built
>> chamber into Parmed?
>>
>
> If you did fix chamber to work with cgenff PSF/parameter files, it would
> be great if you could share the modifications that were made. It would
> probably be pretty easy to translate those changes into the current version
> of chamber to get it working (especially for Mark Williamson or another
> experience chamber developer).
>
> Thanks,
> Jason
>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
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Received on Wed Aug 06 2014 - 14:30:02 PDT
