Dear RASPA-Devs,
In contrast to the vdW parameter assignment, the vdW grids seem not to support pattern matching of atom names. At least when I try to create a grid with a pattern instead of the full atom name, the code complains.
It seems that one can symlink a created grid file to prevent storing the same grid multiple times, but upon execution of the code, the memory consumption remains unaffected (as is to be expected).
Is it somehow possible to make the code use the same grid for several atom types in order to reduce the memory footprint of the job? Or is there another way to achieve this, that I am missing (adsorbate definition, ...)? In bigger molecules with varying atomic charges but equal vdW parameters, this is quite a bottleneck for me at the moment.
My C is really rusty, so I was not able to understand enough of the code to check myself or even implement a new feature, sorry...
Thanks for your support!
Best Regards,
Patrick
In contrast to the vdW parameter assignment, the vdW grids seem not to support pattern matching of atom names. At least when I try to create a grid with a pattern instead of the full atom name, the code complains.
It seems that one can symlink a created grid file to prevent storing the same grid multiple times, but upon execution of the code, the memory consumption remains unaffected (as is to be expected).
Is it somehow possible to make the code use the same grid for several atom types in order to reduce the memory footprint of the job? Or is there another way to achieve this, that I am missing (adsorbate definition, ...)? In bigger molecules with varying atomic charges but equal vdW parameters, this is quite a bottleneck for me at the moment.
My C is really rusty, so I was not able to understand enough of the code to check myself or even implement a new feature, sorry...
Thanks for your support!
Best Regards,
Patrick