Merge pull request #283 from akohlmey/grem-feature
gREM generalized replica exchange feature for USER-MISC
Description
Description
Details
Details
- Committed
GitHub <noreply@github.com> Nov 22 2016, 16:15 - Pushed
junge Oct 19 2017, 09:53 - Parents
- rLAMMPS78932159642f: small comment/whitespace tweak
rLAMMPS0ffa50f8e87a: tweaked author syntax - Branches
- Unknown
- Tags
Merged Changes
Merged Changes
| Commit | Author | Details | Committed | |||
|---|---|---|---|---|---|---|
| 78932159642f | Axel Kohlmeyer | small comment/whitespace tweak | Nov 21 2016 | |||
| 3dff9f20184e | dstelter92 | removed extra file | Nov 21 2016 | |||
| dab232c542c1 | dstelter92 | modified temper_grem name to fit conventions, re-ran example to match | Nov 21 2016 | |||
| 176cde8ed32b | Axel Kohlmeyer | minor cleanups | Nov 18 2016 | |||
| 2862c2081501 | Axel Kohlmeyer | Merge branch 'master' into grem-feature | Nov 18 2016 | |||
| 78e018829fd2 | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… | Nov 18 2016 | |||
| 2a026c9ad8ea | dstelter92 | revised temper_grem example, better file management | Nov 17 2016 | |||
| 4a3091f844ef | dstelter92 | modified temper_grem example with more exchanges | Nov 17 2016 | |||
| 747c95c52528 | dstelter92 | revised documentation, added temper_grem ref to fix_grem | Nov 17 2016 | |||
| 5c64934bc812 | dstelter92 | added documention, re-ran temper_grem example | Nov 17 2016 | |||
| 4e62e58d291d | Axel Kohlmeyer/GitHub | Merge pull request #47 from dstelter92/grem-feature | Nov 17 2016 | |||
| 5ac2d9532ed6 | dstelter92 | Re-run example with debug off | Nov 17 2016 | |||
| 19ac9d295995 | dstelter92 | turned off dev mode by default in temper_grem | Nov 17 2016 | |||
| 9f313aac75f9 | dstelter92 | shorter example | Nov 17 2016 | |||
| 0102c5dadc3b | dstelter92 | file cleanup | Nov 17 2016 | |||
| 07e46b797a29 | dstelter92 | added internal tempering in grem with example | Nov 17 2016 | |||
| b45d1e37ef0e | Axel Kohlmeyer | integrate fix grem docs and update to match current conventions | Nov 16 2016 | |||
| 2e7fd513d4f9 | Axel Kohlmeyer | provide fix grem example input for nvt and npt | Nov 16 2016 | |||
| 82364d10e335 | Axel Kohlmeyer | Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem… | Nov 16 2016 | |||
| 16c8a307e536 | dstelter92 | removed leftover tex files | Nov 16 2016 | |||
| 94f14ab0510c | dstelter92 | spell check, minor typos | Nov 16 2016 | |||
| 683f514fac6a | Axel Kohlmeyer | simplify multi-replica run by passing per-replica parameters as variables on… | Nov 16 2016 | |||
| f6179939444f | Axel Kohlmeyer | need to apply fix_modify already in fix grem constructor | Nov 16 2016 | |||
| 4641c9e56844 | dstelter92 | Added basic documentation for grem fix | Nov 16 2016 | |||
| 705f66aaee7a | Axel Kohlmeyer | remove superfluous code | Nov 16 2016 | |||
| e57ae1ce3f7e | Axel Kohlmeyer | compute scaled kinetic energy tensor without destroying the original data | Nov 16 2016 | |||
| 950442b8b151 | dstelter92 | added check for nvt vs npt, enabled nvt simulation with fix_grem | Nov 16 2016 | |||
| 1c68e42ecc02 | Axel Kohlmeyer | fix_modify is not longer needed | Nov 14 2016 | |||
| 5f94b318062b | Axel Kohlmeyer | add multi-replica example for gREM | Nov 14 2016 | |||
| fdf5d68f9ffb | Axel Kohlmeyer | allow to extract properties in NH integrator only when they are active | Nov 14 2016 | |||
| 0c25f3b1d6d9 | Axel Kohlmeyer | whitespace cleanup | Nov 14 2016 | |||
| 14c7cf419733 | Axel Kohlmeyer | retrieve target temperature and pressure from fix npt. add sanity checks. | Nov 14 2016 | |||
| 26870f223d66 | Axel Kohlmeyer | add example for gREM | Nov 14 2016 | |||
| 09544d0698a9 | Axel Kohlmeyer | bugfix for compute pressure/grem: must make a copy of argument strings | Nov 14 2016 | |||
| 20daf82463fd | Axel Kohlmeyer | initial import of adapted gREM code by David Stelter and Edyta Malolepsza | Nov 14 2016 |
