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lammps/src/KSPACE
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Ravishankar Sundararaman ef80bb194a Fixed TIP4P handling in PPPM slab correction. 
Overridded the slabcorr() function to handle the charge being on the TIP4P "M" site in the dipole calculation (and corresponding force correction). This is important for any long-range electrostatics in aqueous interfaces with the TIP4P model.
2022-05-23 17:28:32 -04:00
..
ewald_const.h
move errorfunction complement approximation factor into shared namespace
2022-04-14 16:47:38 -04:00
ewald_dipole_spin.cpp
one more batch of clang-tidy fixes
2022-05-13 23:21:14 -04:00
ewald_dipole_spin.h
clang-format update
2022-04-23 13:08:11 -04:00
ewald_dipole.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
ewald_dipole.h
clang-format update
2022-04-23 13:08:11 -04:00
ewald_disp.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
ewald_disp.h
clang-format update
2022-04-23 13:08:11 -04:00
ewald.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
ewald.h
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
fft3d_wrap.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
fft3d_wrap.h
clang-format update
2022-04-23 13:08:11 -04:00
fft3d.cpp
modernize MKL FFT interface
2022-05-18 08:42:40 -04:00
fft3d.h
modernize MKL FFT interface
2022-05-18 08:42:40 -04:00
fix_tune_kspace.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
fix_tune_kspace.h
clang-format update
2022-04-23 13:08:11 -04:00
kissfft.h
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
msm_cg.cpp
updates/bug-fixes to parallel fix ttm/grid
2021-08-20 16:57:20 -06:00
msm_cg.h
clang-format update
2022-04-23 13:08:11 -04:00
msm.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_long.cpp
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
pair_born_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_born_coul_msm.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_born_coul_msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_coul_long.cpp
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
pair_buck_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_coul_msm.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_buck_coul_msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_buck_long_coul_long.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
pair_buck_long_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_long.cpp
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
pair_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_msm.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_coul_msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_coul_streitz.cpp
update neighborlist requests for new API in KSPACE package
2022-03-09 21:20:18 -05:00
pair_coul_streitz.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_charmm_coul_long.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
pair_lj_charmm_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_charmm_coul_msm.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_lj_charmm_coul_msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_charmmfsw_coul_long.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
pair_lj_charmmfsw_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_long.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
pair_lj_cut_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_coul_msm.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_lj_cut_coul_msm.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_cut_tip4p_long.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_lj_cut_tip4p_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_long_coul_long.cpp
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
pair_lj_long_coul_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_lj_long_tip4p_long.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_lj_long_tip4p_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pair_tip4p_long.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
pair_tip4p_long.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_cg.cpp
updates/bug-fixes to parallel fix ttm/grid
2021-08-20 16:57:20 -06:00
pppm_cg.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_dipole_spin.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
pppm_dipole_spin.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_dipole.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
pppm_dipole.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_disp_tip4p.cpp
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
pppm_disp_tip4p.h
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
pppm_disp.cpp
more clang-tidy fixes after re-running it with added settings
2022-05-14 07:18:05 -04:00
pppm_disp.h
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
pppm_stagger.cpp
updates/bug-fixes to parallel fix ttm/grid
2021-08-20 16:57:20 -06:00
pppm_stagger.h
clang-format update
2022-04-23 13:08:11 -04:00
pppm_tip4p.cpp
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
pppm_tip4p.h
Fixed TIP4P handling in PPPM slab correction.
2022-05-23 17:28:32 -04:00
pppm.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
pppm.h
consolidate all FFT related redundant defines and typedefs in a single header
2022-05-06 11:27:17 -04:00
remap_wrap.cpp
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
remap_wrap.h
clang-format update
2022-04-23 13:08:11 -04:00
remap.cpp
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
remap.h
consolidate all FFT related redundant defines and typedefs in a single header
2022-05-06 11:27:17 -04:00