Trung Nguyen be5aa46df8 Re-arranged the binsize call from the GPU lib in Atom so that the box bounds and bininv[xyz] are computed on the CPU side intact

2021-09-03 17:32:41 -05:00

..

amoeba_ubiquitin.key

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

amoeba_ubiquitin.prm

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

amoeba_water.key

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

amoeba_water.prm

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

data.ubiquitin

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

data.water_box.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

data.water_box.hippo

fix example problems

2021-08-26 15:09:27 -06:00

data.water_dimer.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

data.water_dimer.hippo

fix example problems

2021-08-26 15:09:27 -06:00

data.water_hexamer.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

data.water_hexamer.hippo

fix example problems

2021-08-26 15:09:27 -06:00

hippo_water.key

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

hippo_water.prm

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

in.ubiquitin

Re-arranged the binsize call from the GPU lib in Atom so that the box bounds and bininv[xyz] are computed on the CPU side intact

2021-09-03 17:32:41 -05:00

in.water_box.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

in.water_box.hippo

fix example problems

2021-08-26 15:09:27 -06:00

in.water_dimer.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

in.water_dimer.hippo

fix example problems

2021-08-26 15:09:27 -06:00

in.water_hexamer.amoeba

fix example problems

2021-08-26 15:09:27 -06:00

in.water_hexamer.hippo

fix example problems

2021-08-26 15:09:27 -06:00

ubiquitin.xyz

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

water_box.xyz

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

water_dimer.xyz

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00

water_hexamer.xyz

initial version of AMOEBA/HIPPO force field files

2021-08-25 13:53:31 -06:00