Re: Patch files
09/17/21 02:19 PM
This patch fixes GPU excelerated protein grid potential generation using the 'fftg pgen' command:
CCELEC parameters are set to float for the electrostatic grid calculation, and the soft-core potential for the VDW grids is corrected.
This patch is for c46b1.
Apply the patch from CHARMM source root with
patch -p1 < patch.txt
and then compile as usual.