CHARMM Development Project Forums CHARMM Interfaces QM/MM Discussion and Questions

Thread Title Replies Views Last Post IMPORTANT NOTE FOR UNREGISTERED USERS by tim 12/30/13 02:42 PM tim Replies: 0 Views: 33,241 0 33,241 12/30/13 02:42 PM by tim READ BEFORE POSTING (please) by rmv 05/28/12 09:54 PM rmv Replies: 0 Views: 40,655 0 40,655 05/28/12 09:54 PM by rmv QMMM umbrella sampling-clarifications by vht 08/19/22 09:46 PM lennart Replies: 1 Views: 321 1 321 08/19/22 09:46 PM by lennart QChem input file generated by CHARMM in QM/MM by Alpha 01/13/22 05:22 PM Alpha Replies: 2 Views: 810 2 810 01/13/22 05:22 PM by Alpha Adding more than 1 link atom in QM/MM by Alpha 01/12/22 07:23 AM Alpha Replies: 0 Views: 404 0 404 01/12/22 07:23 AM by Alpha QMMM with the CHARMM-TURBOMOLE interface by sreeganb 12/15/21 07:14 PM sreeganb Replies: 0 Views: 397 0 397 12/15/21 07:14 PM by sreeganb Hydrogens Came off & Sugar Ring Twisted during Minimization by HBfrindle 06/08/21 08:38 PM HBfrindle Replies: 0 Views: 870 0 870 06/08/21 08:38 PM by HBfrindle QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 763 1 763 04/26/21 01:16 PM by Jinfeng CHARMM constrained QM/MM dynamics crashes by sreeganb 03/25/21 06:44 AM sreeganb Replies: 2 Views: 1,009 2 1,009 03/25/21 06:44 AM by sreeganb Segmentation fault - invalid memory reference in QMMM minimi by vht 01/25/21 06:11 AM vht Replies: 1 Views: 1,110 1 1,110 01/25/21 06:11 AM by vht Reaction dynamcs with umbrella sampling by ErandiUSJP 01/15/21 04:46 AM ErandiUSJP Replies: 0 Views: 532 0 532 01/15/21 04:46 AM by ErandiUSJP SCCDFTB not converged in qm/mm minimization step by vht 08/12/20 08:59 AM Corey Taylor Replies: 4 Views: 2,048 4 2,048 08/12/20 08:59 AM by Corey Taylor

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