|
|
ae3c332667
|
Tested a coarser PME mesh with a lower accuracy (2e-4)
|
2023-11-10 16:16:49 -06:00 |
|
|
|
c817a495e7
|
tweak README files
|
2022-07-11 09:44:23 -06:00 |
|
|
|
f4ece2e828
|
change length of ubi run
|
2022-07-07 15:02:48 -06:00 |
|
|
|
b2b0704648
|
new log files
|
2022-07-07 15:01:55 -06:00 |
|
|
|
a79e9bc204
|
clean up log files
|
2022-07-07 14:53:45 -06:00 |
|
|
|
6100e1fafb
|
code tweaks and update of examples
|
2022-07-07 14:33:19 -06:00 |
|
|
|
67e29fc766
|
add metadata tags to the .key files too.
|
2022-07-05 11:20:15 -04:00 |
|
|
|
89e0989522
|
add UNITS: and DATA: metadata tags to force field files
|
2022-07-05 07:11:09 -04:00 |
|
|
|
f58d413fbd
|
Update test examples and script to be more in line with other LAMMPS examples
|
2022-07-05 06:59:31 -04:00 |
|
|
|
d385a9be9d
|
finished debug of induce iterations
|
2022-07-01 13:13:57 -06:00 |
|
|
|
025d465ab7
|
more debugging on dipole induce
|
2022-06-30 11:44:31 -06:00 |
|
|
|
6549ba16bf
|
debugging of dipole iterations
|
2022-06-28 13:35:49 -06:00 |
|
|
|
ea3467ab32
|
benchmarking of replicated systems
|
2022-06-01 13:19:47 -06:00 |
|
|
|
d7c1e54538
|
address some more NOTE comments
|
2022-05-27 17:30:20 -06:00 |
|
|
|
75c0287024
|
modify example input and output files
|
2022-05-24 16:59:27 -06:00 |
|
|
|
97eb6c195f
|
updated examples
|
2022-05-24 16:49:30 -06:00 |
|
|
|
dbcc08ba00
|
more refactoring for memory usage
|
2022-05-17 16:26:53 -06:00 |
|
|
|
e07b46c771
|
refactoring edits
|
2022-05-17 14:40:09 -06:00 |
|
|
|
510e78d4d3
|
test scripts
|
2022-05-17 12:44:11 -06:00 |
|
|
|
f7cdfdd884
|
remove debug in bitorsion
|
2022-04-22 16:03:48 -06:00 |
|
|
|
e43730bd74
|
add chkttor method to bitorsions
|
2022-04-22 15:30:16 -06:00 |
|
|
|
501ef071c5
|
revert to original pitorsion code
|
2022-04-21 10:06:53 -06:00 |
|
|
|
f52e40772b
|
bitorsion for ubi
|
2022-04-20 14:16:11 -06:00 |
|
|
|
240056f5a6
|
tweak to README
|
2022-04-20 09:43:14 -06:00 |
|
|
|
ee74d9761c
|
reorder pitorsion atoms
|
2022-04-20 09:41:06 -06:00 |
|
|
|
cc5bfd934d
|
change tagint to double storage
|
2022-04-19 11:49:55 -06:00 |
|
|
|
0a9106a81c
|
final sync with current develop
|
2022-04-18 17:54:32 -06:00 |
|
|
|
2c7badfa43
|
debug for improper amoeba
|
2022-04-13 17:05:44 -06:00 |
|
|
|
01864189c7
|
dynamics testing
|
2022-04-12 12:54:23 -06:00 |
|
|
|
d9b34d5018
|
more sign flipping
|
2022-04-11 17:03:49 -06:00 |
|
|
|
0e49bbe710
|
recreate data files with different angle ordering method
|
2022-04-08 17:16:12 -06:00 |
|
|
|
d0af0fa456
|
turn off terms for both amoeba and hippo
|
2022-04-08 16:51:08 -06:00 |
|
|
|
3039d10742
|
new key files for water box example
|
2022-04-08 15:00:54 -06:00 |
|
|
|
7ec3017b85
|
recreate data files for water examples
|
2022-03-31 15:17:08 -06:00 |
|
|
|
d104070066
|
add option for dynamics to in.ubiquitin
|
2022-03-30 17:15:18 -06:00 |
|
|
|
841931b92b
|
fleshing out bitorsion fix
|
2022-03-29 14:09:17 -06:00 |
|
|
|
ab82590437
|
change name of 2 new fixes to include amoeba
|
2022-03-15 13:40:29 -06:00 |
|
|
|
7a32832b88
|
bug fixes
|
2022-03-15 09:35:42 -06:00 |
|
|
|
1d86b3e270
|
reading of bitorsion data file
|
2022-03-14 18:08:14 -06:00 |
|
|
|
90b33a1a3a
|
changed bookkeeping of forces
|
2022-03-10 16:41:58 -07:00 |
|
|
|
0658844e04
|
first working version of fix pitorsion
|
2022-03-10 16:00:05 -07:00 |
|
|
|
bbe065e649
|
initial version of fix pitorsion
|
2022-03-09 15:37:19 -07:00 |
|
|
|
844ea0ab8e
|
UB testing
|
2022-03-08 15:37:16 -07:00 |
|
|
|
c62f6a3ad0
|
remove a data file with UB bonds
|
2022-03-08 13:28:54 -07:00 |
|
|
|
64becd5642
|
move UB bonds to angle amoeba
|
2022-03-08 13:28:11 -07:00 |
|
|
|
7087dfc019
|
bug fix for enumerating Urey-Bradley bonds
|
2022-03-07 11:02:44 -07:00 |
|
|
|
5c10b621b3
|
add pitorion logic to new fix
|
2022-03-07 10:31:09 -07:00 |
|
|
|
1f456a447c
|
add support for Urey-Bradley H-H bonds
|
2022-03-03 09:23:33 -07:00 |
|
|
|
6c85c7f7da
|
tweak input test script
|
2021-12-20 11:50:11 -07:00 |
|
|
|
7bfc2f2b8f
|
angle amoeba with cross-term
|
2021-12-16 08:38:23 -07:00 |
|
