CHARMM params

[Axel]

On Nov 4, 4:23 pm, Luca <bellu... at unisi.it> wrote:
> Hi ilya,
> did you make file.psf with psfgen?
> In this case I suggest to use  FORCE_EVAL / SUBSYS / TOPOLOGY / GENERATE

no, i consider this a bad idea. the integrated topology builder
can never be as powerful as psfgen or the charmm tools.

it would probably best to generate a (very) small test case
and try to track down what the _real_ culprit is.

cp2k should be able to handle correct psf files. so
it needs to be validated whether the psf file is broken,
or the psf parser, or psfgen, or the parameter files.

cheers,
     axel.

> section to make your psf  consistent with cp2k. (see manual)
> Can you attach your input files?
>
> Luca