Commit Graph

7403 Commits

Author SHA1 Message Date
775a73b67c cgDNA 'real' units and potential file reading for non-modifiable potential parameters (#15)
* oxDNA potential file reading and real units

This allows for pair and bond coefficients to be read from an appropriately formatted potential file, and also allows for the use of 'real' units within oxDNA1. The correct backend coefficients for pair and bonded interactions are set when the atom vector is initialised through the "ConstantsOxdna" class, based on the units specified within the input file.

* Extract seqav/seqdep and temp from potential files

Also includes miscellaneous string consistency changes and removes unnecessary parameter from reader.next_line instances.

* oxDNA2 potential file reading and real units

This extends previous changes to oxDNA2 specific potentials, being FENE, excluded volume, coaxial stacking and Debye-Hückel. Units now default to LJ values rather than 0.

* oxDNA potential files

* LJ <-> real units conversion tool

Converts standard oxDNA data and input file to real units, with inverse flag available for real -> LJ.

* oxRNA2 potential file reading and real units

For RNA, d_cs_x is treated as d_cs within ConstantsOxdna in order to reduce code duplication and complexity.

* Reparameterise real units

* Generalise PotentialFileReader logs

* Extract stk xi and kappa from potential files

This allows users to edit these values from the input script, as is documented, rather than them being within the potential files.

* Real unit and potential file documentation

This adds examples for real unit parameters and specific potential file documentation for each bond and pair style.
2024-05-03 15:00:29 +01:00
21cae39d14 Documentation for fix add/heat 2024-04-24 13:04:51 -06:00
4220be380c Finishing oxidation, adding hybrid compatability for BPM 2024-04-24 11:48:44 -06:00
b2aed19c88 Update doc/src/compute_count_type.rst
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
2024-04-23 23:32:27 -04:00
6de19ec109 Tweaking doc text 2024-04-23 21:02:02 -06:00
3dbfe26b6d Extra D2min options/checks for undercoord particles 2024-04-23 20:58:20 -06:00
f6eeaaef6f Update compute_count_type.rst 2024-04-23 19:45:14 -04:00
6e45a71de3 restore numerical types example
(duplicated with type labels)
2024-04-23 10:16:46 -04:00
b227663b3b restore numerical examples
(duplicated in type label versions)
2024-04-23 10:13:50 -04:00
25a9bf1ff6 Merge branch 'develop' into jake_replicate 2024-04-22 16:10:42 -06:00
21eeb231ae remove bogus example 2024-04-22 15:27:53 -04:00
d896f307ba Update fix_hyper_local.rst 2024-04-22 14:00:38 -04:00
3ab6997a5b fix broken link 2024-04-22 07:28:53 -04:00
761cfdaabf switch markdown formatting to restructured text 2024-04-22 07:26:02 -04:00
44ec209796 direct type label for group 2024-04-22 00:29:23 -04:00
e15f7a1e96 clarify that sgcmc output is intensive 2024-04-21 23:38:15 -04:00
a50192a7d1 mol/swap also flags output as intensive value! 2024-04-21 23:29:27 -04:00
26c8a3a639 fix gcmc and widom also report 'intensively' 2024-04-21 23:25:33 -04:00
6bd57cd90a fix atom/swap reports value as intensive 2024-04-21 23:20:20 -04:00
97d8ecbac1 Improvements & bug fixes to fix def/press 2024-04-19 15:14:42 -06:00
52ab29798a Merge branch 'lammps:develop' into cg-dna 2024-04-19 22:07:32 +01:00
cf6522eebb type label support for atom/swap 2024-04-18 14:32:23 -04:00
931417da0a always return integers for counts
previously, atom, bond, angles, dihedral and improper counts were normalized by natoms when using LJ units
2024-04-18 11:00:02 -04:00
c5ecef82c1 Updating BPM reference information 2024-04-18 08:49:18 -06:00
42a4e63061 Merge branch 'lammps:develop' into ml-uf3 2024-04-17 16:45:33 -04:00
3310180a9f Fixed trailing whitespaces 2024-04-17 16:45:05 -04:00
e84540c626 fix/mol/swap: direct type label support 2024-04-17 14:35:00 -04:00
18ae98201b Updated the documentation about UF3 LAMMPS potential file 2024-04-17 10:51:21 -04:00
d45a00031b update a couple more pending version strings 2024-04-17 00:41:45 -04:00
e80954a288 Merge branch 'develop' into next_release 2024-04-17 00:38:48 -04:00
a1826b1364 fix_deposit: direct type label support 2024-04-17 00:16:00 -04:00
101a937870 rephrase warning about EAM deansity exceeding tabulated embedding term 2024-04-16 23:02:29 -04:00
7f269c461e Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes 2024-04-16 22:49:26 -04:00
94a95b56e6 Merge remote-tracking branch 'github/develop' into collected-small-changes 2024-04-16 22:42:48 -04:00
329d546eea Merge pull request #4078 from jmgoff/pace-mliap
Update ML-IAP for ACE support
2024-04-16 22:42:17 -04:00
27266e72c4 Merge pull request #3984 from lammps/general-triclinic
Add suppport for general triclinic simulation boxes and systems
2024-04-16 21:04:59 -04:00
98eb345615 small tweak 2024-04-16 20:07:30 -04:00
e590e27faa create_atoms: direct type label support 2024-04-16 19:56:37 -04:00
88f2ca643b update version tags for feature release 2024-04-16 19:47:12 -04:00
89d98786ec small doc formatting and spelling fixes 2024-04-16 19:33:14 -04:00
c855e44d0e small doc fixes 2024-04-16 19:26:51 -04:00
49b5361088 Update labelmap.rst 2024-04-16 00:24:25 -04:00
a810f1eca8 Update Howto_type_labels.rst 2024-04-16 00:20:18 -04:00
1924a06466 Merge branch 'develop' into collected-small-changes
# Conflicts:
#	python/lammps/pylammps.py
2024-04-15 17:21:38 -04:00
3a94e4df2d print single warning when some rho[i] exceeded rhomax of the current EAM potential 2024-04-15 02:50:16 -04:00
01b1d047a2 Merge branch 'lammps:develop' into ml-uf3 2024-04-13 18:56:07 -04:00
17d04ce41a Merge remote-tracking branch 'github/develop' into restricted-angle 2024-04-13 02:45:53 -04:00
95779b3504 add versionadded tags 2024-04-13 02:39:54 -04:00
7f68620fa9 add example with more compact initialization for scatter 2024-04-12 23:46:35 -04:00
f557dfdebb mention typelabel paper 2024-04-11 23:36:11 -04:00