GitHub / deGrootLab/pmx / commits
| SHA | Message | Author | Date | Stats |
|---|---|---|---|---|
| 369bff2c | Modified README.mdp file | SSNbehera <s****9@g****m> | over 2 years ago | |
| 624a37b8 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 71a56587 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| f4ef3408 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 5ce798b2 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 41bf29b1 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 68af132a | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 3e608d41 | Update action.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 0fc949e0 | Add files via upload |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 92e295f2 | Delete entrypoint.sh |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| f4b73ce5 | Add files via upload |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| b6a0ab62 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| cebcbbf3 | Create entrypoint.sh |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| a458f4a7 | Create action.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| fd1c6790 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 1f154778 | Delete github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| d6ba1e9b | Create github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 7b720f3f | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 393f30a8 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 6ec2fb97 | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 7e83107d | Update github-to-gitlab-push-sync.yml |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 7be6a2a4 | Add files via upload |
Sudarshan Behera <3****a@u****m>
Committed by: GitHub <n****y@g****m> |
over 2 years ago | |
| 96b48be7 | README update about Icolos support |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
almost 4 years ago | |
| c8fb901f | fixed jnk1 protonations | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| dcfbe9e7 | fixed ZN charge in charmm | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| ef08c89a | bugfix for ligand hybrid topology vsites3 | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 3ed20203 | LPH name for sigmahole | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 07c46e1c | ligand hybrid topology with vsites3 and exclusions | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 3659a659 | exclusions added to topology handling | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 70bf27b6 | improved dhdl file checking for analysis | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 811e563f | update vdwradii for force fields | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| a548effd | added posre entry to bace_p2 galectin mcl1 pde2 tyk2 topology | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| e448ffdc | added posre entry to cmet topology | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 387333ec | added posre entry to bace_hunt topology | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 58e18cbe | added posre entry to bace topology | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| 35a16adc | added posre entry to ptp1b topology | Vytautas Gapsys <v****s@m****e> | over 4 years ago | |
| dcfd1a88 | merge Merge branch 'master' of https://github.com/deGrootLab/pmx | Vytautas Gapsys <v****s@m****e> | about 5 years ago | |
| 361004b7 | import matplotlib only when necessary for analysis | Vytautas Gapsys <v****s@m****e> | about 5 years ago | |
| 6c45bb06 | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
about 5 years ago | |
| f6a0f038 | merge Merge branch 'master' of https://github.com/deGrootLab/pmx | Vytautas Gapsys <v****s@m****e> | about 5 years ago | |
| f53d851b | updated protlig with mdp files | Vytautas Gapsys <v****s@m****e> | about 5 years ago | |
| f45c7695 | updated installation instruction | vytas <v****s@g****e> | about 5 years ago | |
| a3eb38b2 | updated installation instruction | vytas <v****s@g****e> | about 5 years ago | |
| 7725833c | added phospho tyrosine to charmm36 | Vytautas Gapsys <v****s@m****e> | over 5 years ago | |
| 2d718292 | phospho tyrosine added to amber | Vytautas Gapsys <v****s@m****e> | over 5 years ago | |
| a3ac158d | typo in the ChemSci dG files | Vytautas Gapsys <v****s@m****e> | over 5 years ago | |
| 32e0eac0 | updated atoms_to_morph | Vytautas Gapsys <v****s@m****e> | about 6 years ago | |
| e3d4d4fe | added dG data from repeats | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 51f5b525 | fixed water.pdb for mcl1 | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| fbfc0c15 | updated ddg_data with consensus results from 120ns | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 785c8929 | removed unnecessary file | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| edcec59e | updated ligand hybrid topology for type 1 dihedral | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| a0bb956e | fixed pde2 topology entry | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| ecc7c433 | removed unnecessary tex files | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| b17fa873 | updated ddg_data with fep+ 1ns | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| e32aa149 | merge Merge branch 'master' of https://github.com/deGrootLab/pmx | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 9ffef21c | updated analysis to read uni direction | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 39c1c0ad | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| 2cd7bf41 | ddg data for ChemicalScience | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| a7c8cfd7 | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| b862f2bf | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| a40d2696 | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| d631b72e | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| 7b2700df | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| 05790f3e | Update README.md |
Vytautas Gapsys <v****s@g****e>
Committed by: GitHub <n****y@g****m> |
over 6 years ago | |
| dd5f6862 | readme renamed | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 055557eb | formatted readme | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 768db3cb | cleaned copy scripts | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 13af29d6 | protlig benchmark ChemicalScience | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 6eb04c6a | terminal cap builder improved | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 00bdb96d | improved chain IDs in pdb reading/writing | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| dc239320 | merge Merge branch 'master' of https://github.com/deGrootLab/pmx | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 5568c737 | updated analyze_dhdl.py plotting selection | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| 8ab12b4b | analyze dhdl for jarzynski only fixed | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| a4c64e55 | updated plot file check | Vytautas Gapsys <v****s@m****e> | over 6 years ago | |
| eb3590fb | added a few fitting routines | Vytautas Gapsys <v****s@m****e> | almost 7 years ago | |
| 353eee14 | removed temporary figures | Vytautas Gapsys <v****s@m****e> | almost 7 years ago | |
| 49302739 | temporary figures | Vytautas Gapsys <v****s@m****e> | almost 7 years ago | |
| c518f3e9 | long CX names | Vytautas Gapsys <v****s@m****e> | about 7 years ago | |
| 6ef5b6bf | ligand modification scripts | Vytautas Gapsys <v****s@m****e> | about 7 years ago | |
| a11e4581 | improved dhdl checking to help with crashed jobs | Vytautas Gapsys <v****s@m****e> | about 7 years ago | |
| 54305ba8 | jarzynski estimator updates | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| df5daae6 | updated footer output in .itp | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| ad93a89c | itp angle writing checks for if B state exists | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| 84044dea | add download_url | Matteo Aldeghi <m****h@m****e> | over 7 years ago | |
| d93df6b5 | redirect cli to mutate.py | Matteo Aldeghi <m****h@m****e> | over 7 years ago | |
| 476599fa | left one mutate.py version | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| aab49860 | Revert "fixed dna force field files" | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| 4c80eb94 | Revert "removed _dna.mtp files" | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| fac56da1 | Revert "fix in mutres.rtp for dna" | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| d75115f3 | fix in mutres.rtp for dna | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| 1c14b483 | removed _dna.mtp files | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| b0efdfe0 | fixed dna force field files | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| bf6f7e76 | add slicing when loading integrated work values | Matteo Aldeghi <m****h@m****e> | over 7 years ago | |
| b68f33f8 | removed data from the higher level | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| ed0a6da9 | moved data and scripts to the lower level for installation with pip | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| a2110777 | moved scripts and data to the higher level | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| 59f9c3a8 | merge Merge branch 'master' of https://github.com/deGrootLab/pmx | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| 29a460fe | fixed slicing in analyze_dhdl when dhdl files missing | Vytautas Gapsys <v****s@m****e> | over 7 years ago | |
| f31c4f2f | use 'update readme | Matteo Aldeghi <m****h@m****e> | over 7 years ago |