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github.com/Open-Science-Community-Saudi-Arabia/moleculardymics

This workflow for molecular dynamics simulation of proteins
https://github.com/Open-Science-Community-Saudi-Arabia/moleculardymics

Merge pull request #3 from inutano/fix-conda

Fix conda

cd2743b9d94a1b2e9086630ba02e184258b9e84c authored almost 2 years ago by Batool Almarzouq <[email protected]>
remove colons

0848bad6cfa664b6bdfc1b5a07632d8923007000 authored almost 2 years ago by Tazro Inutano Ohta <[email protected]>
add nextflow.config, conda directives in each process definition

75e4717e70a5c62a87ee1aa842f4c3ca5ddcf34f authored almost 2 years ago by Tazro Inutano Ohta <[email protected]>
remove duplication

f613f0a567301d8b4832039fea0aa06954914dfe authored almost 2 years ago by Batool Almarzouq <[email protected]>
add publish dir

fc860967fe15647a5e724ee0dda96e4de645ec65 authored almost 2 years ago by Batool Almarzouq <[email protected]>
Merge pull request #2 from inutano/patch-1

remove unnecessary dependencies for testing

2f2a4c0fdb844d21eda73b2c8abedf881944acd9 authored almost 2 years ago by Batool Almarzouq <[email protected]>
remove packages unnecessary for testing

8b64e79fac7228455451c227d12c440689d276a6 authored almost 2 years ago by Tazro Inutano Ohta <[email protected]>
remove conda

f8b426fa74e8d95cc4cfb11eb5e61a46099d638e authored almost 2 years ago by Batool Almarzouq <[email protected]>
add conda

b85f79b6c1d138a1734ee0a7316f59acb4374843 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add env.yaml

feb1d0a27781b56e044c5e950c5b8eaeccb86e66 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add ions.mdp

7269c60ebede275e5b568b255dd043c95c7e1e5a authored almost 2 years ago by Batool Almarzouq <[email protected]>
fix the README

76e0f2fcd3245499ffffe0c422d698543d6cc016 authored almost 2 years ago by Batool Almarzouq <[email protected]>
go back to the main template to add TODO

db90b57fb9a2c85dda9d4d81ddef1ad82440631b authored almost 2 years ago by Batool Almarzouq <[email protected]>
change input name

664c1d3070d50d7ceb9f479bd7a898609d0191c6 authored almost 2 years ago by BatoolMM <[email protected]>
add input file

f683c01b6d9616ee8c3ce1fd3ab32299bb12680c authored almost 2 years ago by Batool Almarzouq <[email protected]>
add test files

801c8442ff3508ba4dd5db1fe9a79adb11821a51 authored almost 2 years ago by Batool Almarzouq <[email protected]>
Create a mini moleculardymics_test.nf

ceb666bb9af433d4ce317e0f5c956daf7af9e42f authored almost 2 years ago by Batool Almarzouq <[email protected]>
add prepare_md_ch

66a6421ab7d14390cc47278efd89557d01d76720 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add NPT

864b87a87a8a26d7d8501edb116020fd6b8617ed authored almost 2 years ago by Batool Almarzouq <[email protected]>
fix minimise step

1a841dc8494d4e3429f90e85c8d47a5b14d43d95 authored almost 2 years ago by Batool Almarzouq <[email protected]>
polish and test ionise process

2ae0ac11a06237b1a1843ecb25bd5e1993fe99b4 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add channel for ions.mdp

31b6422b86d6f60913f8bf39aed49ef703ee59cb authored almost 2 years ago by Batool Almarzouq <[email protected]>
added echo 13 for ionize

ea6325f92bfca433a7e2bf304f74ad03bae62490 authored almost 2 years ago by Batool Almarzouq <[email protected]>
fix ionize

8e8913dfb59392bced1cb80e097a6e76b010671a authored almost 2 years ago by Batool Almarzouq <[email protected]>
fix solvate

bc183f823b8072675436194c9cf45645f0e3b92c authored almost 2 years ago by Batool Almarzouq <[email protected]>
edit createNewbox input

f3d992374056fc9df3ee481930799a96651e6d2e authored almost 2 years ago by Batool Almarzouq <[email protected]>
change the simulation parameters

6295e5611f4992a4b1d02c05d1735196f7efec34 authored almost 2 years ago by Batool Almarzouq <[email protected]>
change the process for solvation

f5087e4412939eb30cfc2a1ffadf55c0794eb44d authored almost 2 years ago by Batool Almarzouq <[email protected]>
change input

83291a63d3263a7259ac432411f7b2183af19bd6 authored almost 2 years ago by Batool Almarzouq <[email protected]>
update process

c1874acd31577ff26e05e1ea6d2cdee60300cb02 authored almost 2 years ago by Batool Almarzouq <[email protected]>
change preparePDB

ec756fdafa168af2603166d3c1b0274b741c6b50 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add the other steps

ea36c476b27d857670c7cda91aee6e38e9e5c7f2 authored almost 2 years ago by Batool Almarzouq <[email protected]>
add workflow draft

de0c86159b6fefd5849459d0f2fd14cba480fa1e authored almost 2 years ago by Batool Almarzouq <[email protected]>
add logo

aee993f2b79354f710e9ab84ac48e3c423a5aa0c authored almost 2 years ago by Batool Almarzouq <[email protected]>
add Pipeline summary

e0add2462e86600b409d5a265fa4aae9f905f473 authored almost 2 years ago by Batool Almarzouq <[email protected]>
initial template build from nf-core/tools, version 2.7.2

4c56f286b020b74bcaf93ec1ffb34c399012de73 authored almost 2 years ago by BatoolMM <[email protected]>