877f4e7e29
Fix issue with KSpace slab correction energy with non-neutral systems
2022-10-11 09:43:18 -06:00
ef80bb194a
Fixed TIP4P handling in PPPM slab correction.
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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
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
e777454888
add unittest for pppm/tip4p with kspace_modify diff ad and fix related bug in pppm/tip4p/omp
2020-08-06 14:42:15 -04:00
649a8cc01a
Fix typo
2020-03-14 13:57:48 +09:00
be01cfffa3
fix typo and port find_M() code to USER-OMP version
2019-10-14 07:53:24 -04:00
94b80f9ac6
correct pppm/tip4p to give correct forces with tip4p with triclinic cells
2019-10-13 17:47:09 -04:00
61ed3b65b7
clean up includes in KSPACE package
2019-07-06 10:20:13 -04:00
5b3a15bd94
putting implementation header first in package folder sources
2019-07-03 19:58:25 -04:00
2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
488d1b7a79
correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells
2017-06-22 17:36:18 -04:00
b9029ada77
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p
2017-06-22 00:07:59 -04:00
554531a302
update permissions
2017-03-20 13:51:36 -04:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
142770cb2a
enable pppm/tip4p to work with triclinic
2017-01-06 10:38:32 -07:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
0939eb1ee9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14372 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-15 22:30:45 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
b74fcc80ac
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12350 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-25 16:49:25 +00:00
4ea728dc80
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12348 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-25 16:01:17 +00:00
c1e12f9508
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-08 17:55:44 +00:00
9026afed5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-08 14:25:15 +00:00
3dace181b7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12237 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-01 14:42:16 +00:00
8b6dd56190
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12235 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-31 21:39:36 +00:00
c0fbdbefaa
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11756 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-09 16:50:23 +00:00
d56c38d62d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10008 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-01 00:08:35 +00:00
7018102f9f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-05-08 21:08:55 +00:00
aae97983b8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-02-12 15:38:24 +00:00
f0d36d98e9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9309 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-01-22 20:18:42 +00:00
9f8c6721d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8866 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-02 20:11:55 +00:00
1bc399ec36
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8795 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-09-18 22:55:16 +00:00
9631345b05
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8530 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-08-06 21:05:10 +00:00
98977d765c
Backing out recent changes (8479, 8480, and 8482) where 2 FFT version of PPPM was added.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8483 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-07-09 16:50:38 +00:00
aa27b1b646
Adding in 2 FFT version of PPPM for better scaling. This also includes some modifications to the 4 FFT version of PPPM causing the PPPM initialization to run slower, but loop time is essentially the same.
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8479 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-07-05 23:03:04 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
16a2afc642
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-08 17:56:37 +00:00
ba728e5e07
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7262 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-12-01 15:47:17 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
8745580d5d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6622 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-08-08 19:40:03 +00:00
f19afbe481
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-07-01 15:38:33 +00:00
b6f4bd6ef5
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4242 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-06-04 15:45:05 +00:00
75181aa0e6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@368 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-03-08 00:50:47 +00:00
209f169cbc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2007-01-30 00:22:05 +00:00
222c95507e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2006-09-27 19:51:33 +00:00
