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Gale, \nWhen calculating the interaction energy of an A–B complex using pGFN-FF (E_AB - E_A - E_B)​, I understand that computing the single-point energies of A and B separately causes the program to independent…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":86,"like_count":1,"has_summary":false,"last_poster_username":"Alexa","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":16298,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Pgfnf optimized molecule explode (sulphur polymorph)","id":63972,"title":"Pgfnf optimized molecule explode (sulphur polymorph)","slug":"pgfnf-optimized-molecule-explode-sulphur-polymorph","posts_count":9,"reply_count":7,"highest_post_number":9,"image_url":null,"created_at":"2025-06-11T14:11:54.486Z","last_posted_at":"2025-06-26T07:57:06.967Z","bumped":true,"bumped_at":"2025-06-26T19:07:34.222Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi \nA sulphur modification explode after optimization in GULP by pgfnff. \nIt is not a charged system  = no ions, not the already discussed problem. \nWhen optimized by DFT a large cut off must be used to descipbe week int…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":144,"like_count":0,"has_summary":false,"last_poster_username":"Michal_Husak","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18864,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Calculating electrostatic potential in GULP to be able to add it to MACE energy","id":64169,"title":"Calculating electrostatic potential in GULP to be able to add it to MACE energy","slug":"calculating-electrostatic-potential-in-gulp-to-be-able-to-add-it-to-mace-energy","posts_count":5,"reply_count":3,"highest_post_number":5,"image_url":null,"created_at":"2025-06-21T11:05:53.122Z","last_posted_at":"2025-06-22T19:53:32.199Z","bumped":true,"bumped_at":"2025-06-22T19:53:32.199Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I would like to use GULP for calculating electrostatic lattice energy as an external correction term to energy calculated by MACE in ASE environment. The work is targeted on molecular crystals - salts of organic acids. \n…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":126,"like_count":1,"has_summary":false,"last_poster_username":"Michal_Husak","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18864,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"GULP and MACE","id":64134,"title":"GULP and MACE","slug":"gulp-and-mace","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":null,"created_at":"2025-06-19T16:49:15.259Z","last_posted_at":"2025-06-20T05:50:12.151Z","bumped":true,"bumped_at":"2025-06-20T05:58:38.196Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Is there any chance to add to GULP support for MACE ML force field ? MACE is alredy integrated in ASE, Lamps, OpenMM. My test in ACE shows MACE outperforms any MM force field in quality of results. And atom typing is aut…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":125,"like_count":0,"has_summary":false,"last_poster_username":"Michal_Husak","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18864,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Charge Neutrality Problem","id":63928,"title":"Charge Neutrality Problem","slug":"charge-neutrality-problem","posts_count":8,"reply_count":3,"highest_post_number":8,"image_url":null,"created_at":"2025-06-09T13:13:23.986Z","last_posted_at":"2025-06-12T08:14:14.661Z","bumped":true,"bumped_at":"2025-06-12T08:14:14.661Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear all, \nI am a novice user of GULP and this is my first simulation to run with it. \nI am trying to use the core-shell model with the Buckingham potential implemented in GULP to optimize the unit cell of BaTiO3. I am f…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":17,"name":"gulp","slug":"gulp"},{"id":65,"name":"optimization","slug":"optimization"}],"tags_descriptions":{},"views":153,"like_count":3,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":19770,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"The result of GULP run depends on MPI parallelizm","id":63654,"title":"The result of GULP run depends on MPI parallelizm","slug":"the-result-of-gulp-run-depends-on-mpi-parallelizm","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2025-05-23T11:40:36.713Z","last_posted_at":"2025-06-04T20:32:46.987Z","bumped":true,"bumped_at":"2025-06-04T20:32:46.987Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hi \nWe do test of GULP with gfnff … We use MPI parallelized GULP. All works OK e.g. for X23 test structures (e.g. CYHEXO) = different MPI parallelization gives identical number of cycles and identical results. \nFor a mor…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":110,"like_count":1,"has_summary":false,"last_poster_username":"Michal_Husak","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18864,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"WARNING : Breaking symmetry due to perfect biradical","id":63452,"title":"WARNING : Breaking symmetry due to perfect biradical","slug":"warning-breaking-symmetry-due-to-perfect-biradical","posts_count":5,"reply_count":2,"highest_post_number":5,"image_url":null,"created_at":"2025-05-12T14:55:59.980Z","last_posted_at":"2025-05-14T07:02:54.002Z","bumped":true,"bumped_at":"2025-05-14T07:02:54.002Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello Dear, \nI have received such an error in MOF crystal with P1 symmetry along with the charge calculation error. \nWhat might be the possible reason? \nThanks in advance. \nEmre \n\nINPUT: \nopti conv conse qok nomod pres s…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":30,"name":"error","slug":"error"}],"tags_descriptions":{},"views":90,"like_count":0,"has_summary":false,"last_poster_username":"Emre_Genc","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":22114,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Difference in Four-body potentials between GULP and LAMMPS","id":63319,"title":"Difference in Four-body potentials between GULP and LAMMPS","slug":"difference-in-four-body-potentials-between-gulp-and-lammps","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/optimized/3X/8/2/82b2d9be0c757e55a69f745a8d45a63e0ff10f22_2_1024x171.png","created_at":"2025-05-03T16:58:02.192Z","last_posted_at":"2025-05-12T00:57:10.817Z","bumped":true,"bumped_at":"2025-05-12T00:57:10.817Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Julian and other users, \nI am using GULP to compute the single point energy and compare with lammps to verify that everything is set correctly in GULP. \nthe output shows everything is in good agreement with lammps (…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":49,"like_count":0,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":18337,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Bond parameter fitting","id":62817,"title":"Bond parameter fitting","slug":"bond-parameter-fitting","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":null,"created_at":"2025-04-03T16:47:02.079Z","last_posted_at":"2025-04-04T02:15:50.116Z","bumped":true,"bumped_at":"2025-04-04T02:15:50.116Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Julian, \nI am confused by the fitting procedure of gulp to parameterize the bond terms (K and r0 in harmonic functional form). \nMy goal is to release the stress to 0 GPa and to keep the volume the same as the experi…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":55,"like_count":0,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":18337,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Wrong bonding in output cif file","id":60132,"title":"Wrong bonding in output cif file","slug":"wrong-bonding-in-output-cif-file","posts_count":15,"reply_count":10,"highest_post_number":15,"image_url":"https://matsci.org/uploads/default/original/3X/7/7/7780d313a413ac44158cd9a9d1ff0dd837816ca3.png","created_at":"2025-01-09T18:47:13.977Z","last_posted_at":"2025-03-27T23:55:44.812Z","bumped":true,"bumped_at":"2025-03-28T14:27:24.115Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Users, \nMy crystal is a metal-organic framework, and I want to use GULP to perform a series of optimizations. Before that, I think it’s necessary to make sure the code describes the crystal correctly. \nthere are 6 a…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[{"id":7,"name":"howto","slug":"howto"}],"tags_descriptions":{},"views":279,"like_count":0,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":18337,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":18864,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Writing the charges and bond order","id":62314,"title":"Writing the charges and bond order","slug":"writing-the-charges-and-bond-order","posts_count":5,"reply_count":1,"highest_post_number":5,"image_url":null,"created_at":"2025-03-25T14:12:31.009Z","last_posted_at":"2025-03-27T08:32:24.448Z","bumped":true,"bumped_at":"2025-03-27T08:32:24.448Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Hello, \nI am trying to output the charge and bond order during molecular dynamics simulation using ReaxFF.  The line in the input file related to this is: \n\noutput qbo append charge_BO \n\nWhen I run GULP (6.3.2 latest ver…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":84,"like_count":0,"has_summary":false,"last_poster_username":"mostafa","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":10774,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Deviation in Buckingham Potential Parameter Optimization","id":61968,"title":"Deviation in Buckingham Potential Parameter Optimization","slug":"deviation-in-buckingham-potential-parameter-optimization","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/0/6/06289b3b429e632df03eb1b2b370ae5f1835698f.png","created_at":"2025-03-17T16:12:08.334Z","last_posted_at":"2025-03-25T00:18:01.853Z","bumped":true,"bumped_at":"2025-03-25T00:18:01.853Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"I have obtained the Buckingham potential parameters (A, ρ, and C) for individual atomic interactions from the literature. I currently have only one observable (spring constant) to optimize these parameters. When I attemp…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":74,"like_count":0,"has_summary":false,"last_poster_username":"aravind","category_id":26,"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":22093,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"How to obtain the internal stress of initial geometry","id":61894,"title":"How to obtain the internal stress of initial geometry","slug":"how-to-obtain-the-internal-stress-of-initial-geometry","posts_count":6,"reply_count":2,"highest_post_number":6,"image_url":null,"created_at":"2025-03-14T13:25:30.384Z","last_posted_at":"2025-03-21T00:20:10.666Z","bumped":true,"bumped_at":"2025-03-21T00:20:10.666Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Julian and all users, \nI am thinking about how to obtain the static stress/pressure of my system with a force field, and comparing it with the results from lammps. \nI saw keywords like ‘strain’ + ‘stress_out’ or ass…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":92,"like_count":0,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":18337,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Difference in single point energy between GULP and LAMMPS","id":62002,"title":"Difference in single point energy between GULP and LAMMPS","slug":"difference-in-single-point-energy-between-gulp-and-lammps","posts_count":3,"reply_count":1,"highest_post_number":3,"image_url":"https://matsci.org/uploads/default/optimized/3X/e/7/e7e2a2790178b94cc3d1311a7b346974e18d0c4f_2_1024x223.png","created_at":"2025-03-18T18:06:45.334Z","last_posted_at":"2025-03-19T17:56:01.490Z","bumped":true,"bumped_at":"2025-03-19T17:56:01.490Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Dear Julian and users, \nI have computed the single point energy of my periodic MOF system in a cubic box with unit cell length of 26.3 Å. \nThe 1-4 electrostatic and van der Waals interactions in my force field are both s…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":85,"like_count":0,"has_summary":false,"last_poster_username":"ywang","category_id":26,"op_like_count":0,"pinned_globally":false,"featured_link":null,"has_accepted_answer":false,"can_vote":false,"posters":[{"extras":"latest","description":"Original Poster, Most Recent Poster","user_id":18337,"primary_group_id":null,"flair_group_id":null},{"extras":null,"description":"Frequent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]},{"fancy_title":"Variation in Anion-Anion Core-Shell Charges Across Different Cases","id":61836,"title":"Variation in Anion-Anion Core-Shell Charges Across Different Cases","slug":"variation-in-anion-anion-core-shell-charges-across-different-cases","posts_count":2,"reply_count":0,"highest_post_number":2,"image_url":"https://matsci.org/uploads/default/original/3X/d/2/d2c7ff37374f070250387e4a2d668a4c20a26b78.png","created_at":"2025-03-12T16:25:47.452Z","last_posted_at":"2025-03-13T01:42:03.980Z","bumped":true,"bumped_at":"2025-03-13T01:42:03.980Z","archetype":"regular","unseen":false,"pinned":false,"unpinned":null,"excerpt":"Why do anion-anion core-shell charge distributions vary across different cases? \nWhat factors influence these charge variations in a core-shell model? \nAre there specific guidelines to ensure consistency in charge assign…","visible":true,"closed":false,"archived":false,"bookmarked":null,"liked":null,"tags":[],"tags_descriptions":{},"views":42,"like_count":0,"has_summary":false,"last_poster_username":"julian","category_id":26,"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":22093,"primary_group_id":null,"flair_group_id":null},{"extras":"latest","description":"Most Recent Poster","user_id":3299,"primary_group_id":null,"flair_group_id":null}]}]}}