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: 34,450 0 34,450 12/30/13 02:42 PM by tim READ BEFORE POSTING (please) by rmv 05/28/12 09:54 PM rmv Replies: 0 Views: 41,937 0 41,937 05/28/12 09:54 PM by rmv QMMM umbrella sampling-clarifications by vht 08/19/22 09:46 PM lennart Replies: 1 Views: 519 1 519 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: 1,019 2 1,019 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: 500 0 500 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: 496 0 496 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: 942 0 942 06/08/21 08:38 PM by HBfrindle QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 913 1 913 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: 1,194 2 1,194 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: 1,303 1 1,303 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: 610 0 610 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: 2,333 4 2,333 08/12/20 08:59 AM by Corey Taylor

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