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Can I do it directly in LAMMPS or do I need to do some post-processing? \nRegards","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":522,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13131,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Kspace_style in S P P periodic boundary condition","id":42531,"title":"[lammps-users] Kspace_style in S P P periodic boundary condition","slug":"lammps-users-kspace-style-in-s-p-p-periodic-boundary-condition","posts_count":5,"reply_count":4,"highest_post_number":5,"image_url":null,"created_at":"2022-05-26T15:50:14.000Z","last_posted_at":"2022-05-26T16:38:05.000Z","bumped":true,"bumped_at":"2022-05-26T16:38:05.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello lammps users.\n\n\nI use command "kspace_style msm" for  S P P boundary conditions. \nError happens, ERROR: Reading a data file with shrinkwrap boundaries is not compatible with a MSM KSpace style (../read_data.cpp:292…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":1010,"like_count":0,"has_summary":false,"last_poster_username":"mdinpajo","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13343,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":10207,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":13533,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] (no subject)","id":42450,"title":"[lammps-users] (no subject)","slug":"lammps-users-no-subject","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-23T15:58:53.000Z","last_posted_at":"2022-05-23T16:10:48.000Z","bumped":true,"bumped_at":"2022-05-23T16:10:48.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi \nI use “fix smd” to draw graphene but the force it gives in the X direction is negative ,I write the code as follows: \nfix 1 graphene smd cvel 20.0 0.001 tether 100.0 NULL NULL 0.0 \nHow can I get positive force? \nIs t…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":395,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13343,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] (no subject)","id":42431,"title":"[lammps-users] (no subject)","slug":"lammps-users-no-subject","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-22T23:47:13.000Z","last_posted_at":"2022-05-23T01:18:14.000Z","bumped":true,"bumped_at":"2022-05-23T01:18:14.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi dear, \nI want to pull a sheet graphene out of the polymer matrix .I used from command “fix move linear” for this job . What should I do to calculate the pull out force? \nCan you help me ,please? \nThank you very much . …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":359,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13343,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] (no subject)","id":42405,"title":"[lammps-users] (no subject)","slug":"lammps-users-no-subject","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-21T12:17:00.000Z","last_posted_at":"2022-05-21T12:35:01.000Z","bumped":true,"bumped_at":"2022-05-21T12:35:01.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello Dear \nI want to pull out a graphene sheet from a polymer matrix . \nTo do this, I used a command “fix smd” what command should I use to calculate the force and energy pull out? \nCan you help me with this? \nThankyou …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":432,"like_count":0,"has_summary":false,"last_poster_username":"simongravelle","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13343,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":12115,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Regarding set charge on atoms","id":42401,"title":"[lammps-users] Regarding set charge on atoms","slug":"lammps-users-regarding-set-charge-on-atoms","posts_count":3,"reply_count":2,"highest_post_number":3,"image_url":null,"created_at":"2022-05-21T09:00:34.000Z","last_posted_at":"2022-05-21T10:33:08.000Z","bumped":true,"bumped_at":"2022-05-21T10:33:08.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"with respect, \nI am using two particles in my simulation. Out of these two, one is argon another is proton( H+ ion). 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My date file containing 200 chains with chain length of 200 UA model and CNTs. Then, I run my system based on the in …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":574,"like_count":0,"has_summary":false,"last_poster_username":"yangjun","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":13961,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] KAPPA Example in.hex","id":42277,"title":"[lammps-users] KAPPA Example in.hex","slug":"lammps-users-kappa-example-in-hex","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-15T17:53:44.000Z","last_posted_at":"2022-05-16T10:40:26.000Z","bumped":true,"bumped_at":"2022-05-16T10:40:26.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear All, \nI’m trying to calculate thermal conductivity of a nanofluid using the direct method. So, I’m trying to understand the in.hex input file in the KAPPA example. \nIn the read me document under number (3) in.ehex, …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":493,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":12256,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Twisting of nanotubes","id":42252,"title":"[lammps-users] Twisting of nanotubes","slug":"lammps-users-twisting-of-nanotubes","posts_count":3,"reply_count":2,"highest_post_number":3,"image_url":null,"created_at":"2022-05-14T04:06:15.000Z","last_posted_at":"2022-05-14T14:13:51.000Z","bumped":true,"bumped_at":"2022-05-14T14:13:51.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI want to rotate the upper end of the carbon nanotube while keeping the bottom end fixed so that the CNT will twist in mid. I tried to do with the following input script but I failed to do so. My CNT is not tw…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":447,"like_count":0,"has_summary":false,"last_poster_username":"sumit_sinha","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":10575,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] stress-strain curve: strange phenomenon","id":42245,"title":"[lammps-users] stress-strain curve: strange phenomenon","slug":"lammps-users-stress-strain-curve-strange-phenomenon","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2022-05-13T14:49:56.000Z","last_posted_at":"2022-05-13T14:49:56.000Z","bumped":false,"bumped_at":"2022-05-13T14:49:56.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello user： \nI am trying to calculate the stress-strain curves during tensile-induced crystallization. My date file containing 200 chains with chain length of 200 UA model and CNTs. Then, I run my system based on the in …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":727,"like_count":0,"has_summary":false,"last_poster_username":"yangjun","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":13961,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] potential based on Tangney Scandolo (TS) model","id":42241,"title":"[lammps-users] potential based on Tangney Scandolo (TS) model","slug":"lammps-users-potential-based-on-tangney-scandolo-ts-model","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/2X/9/9cf17033b68fe36f9bcef595a536ec81a615d2ed.png","created_at":"2022-05-13T13:34:34.000Z","last_posted_at":"2022-05-13T13:40:47.000Z","bumped":true,"bumped_at":"2022-05-13T13:40:47.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I want to to use an interatomic potential based on “Tangney Scandolo” model to simulate Yittria stabilized ZrO2 but I do not know how to use it in lammps. \nThis potential consists of two parts (shown in attachment). firs…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":449,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":10185,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] time-averaged coordinates","id":42218,"title":"[lammps-users] time-averaged coordinates","slug":"lammps-users-time-averaged-coordinates","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-12T17:14:34.000Z","last_posted_at":"2022-05-12T17:45:07.000Z","bumped":true,"bumped_at":"2022-05-12T17:45:07.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello community, \nI was trying to save the average coordinates of atoms in a dump file, using the ave/time fix. \nBelow is a code example, I would expect that the average quantities were produced at step 1000, but I keep …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":396,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":10402,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Fix Twist?","id":42124,"title":"[lammps-users] Fix Twist?","slug":"lammps-users-fix-twist","posts_count":3,"reply_count":2,"highest_post_number":3,"image_url":null,"created_at":"2022-05-09T00:18:48.000Z","last_posted_at":"2022-05-09T21:21:37.000Z","bumped":true,"bumped_at":"2022-05-09T21:21:37.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi, \nI can see that there are several options in lammps to do twisting of the particles. Is anyone aware whether the following proposed fix (fix twist) in the links below is available in the latest version of lammps? Can…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":651,"like_count":0,"has_summary":false,"last_poster_username":"jewettaij","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13533,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":10190,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] KAPPA in.langevin NEMD Direct Method","id":42105,"title":"[lammps-users] KAPPA in.langevin NEMD Direct Method","slug":"lammps-users-kappa-in-langevin-nemd-direct-method","posts_count":2,"reply_count":1,"highest_post_number":2,"image_url":null,"created_at":"2022-05-07T12:26:38.000Z","last_posted_at":"2022-05-07T14:03:23.000Z","bumped":true,"bumped_at":"2022-05-07T14:03:23.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear All, \nI’m trying to calculate thermal conductivity of a nanofluid using the direct method. I emulated what’s been done in the in.langevin KAPPA example. However, I get values of zero for Thot and Tcold. \nPlease find…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":569,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":12256,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Error compiling LAMMPS stable patch released on 29Sep 2021","id":42089,"title":"[lammps-users] Error compiling LAMMPS stable patch released on 29Sep 2021","slug":"lammps-users-error-compiling-lammps-stable-patch-released-on-29sep-2021","posts_count":4,"reply_count":3,"highest_post_number":4,"image_url":null,"created_at":"2022-05-06T14:05:07.000Z","last_posted_at":"2022-05-07T08:56:44.000Z","bumped":true,"bumped_at":"2022-05-07T08:56:44.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi LAMMPS folks, \nI’m trying to compile lammps latest stable release from 29 sept 2021 with Intel oneAPI toolkit integrated to Visual Studio. I saw there is a preset file oneapi.cmake in the camke folder, but since the p…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":814,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13886,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"[lammps-users] Magnon heat flux & GK thermal conductivity","id":42101,"title":"[lammps-users] Magnon heat flux & GK thermal 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Is there a way to set dynamically varying radius …","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":459,"like_count":0,"has_summary":false,"last_poster_username":"akohlmey","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":null,"description":"Original Poster","user_id":13421,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3119,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Re: [lammps-users] Aluminum/Nickel/Oxygen force field","id":41960,"title":"Re: [lammps-users] Aluminum/Nickel/Oxygen force field","slug":"re-lammps-users-aluminum-nickel-oxygen-force-field","posts_count":1,"reply_count":0,"highest_post_number":1,"image_url":null,"created_at":"2022-04-27T16:38:39.000Z","last_posted_at":"2022-04-27T16:38:39.000Z","bumped":false,"bumped_at":"2022-04-27T16:38:39.000Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear LAMMPS list, \nWe want to use the Zhou CTIP potential. As already mentioned in the list, the addition of Zhou to the original Streitz-Mintmire potential is the two terms to bound the charges. If we consider a metalli…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":433,"like_count":0,"has_summary":false,"last_poster_username":"politano","category_id":30,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest single","description":"Original Poster, Most Recent Poster","user_id":13833,"primary_group_id":null,"flair_group_id":null}]}]}}