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: 25,371 0 25,371 12/30/13 02:42 PM by tim READ BEFORE POSTING; updated March 2016 by rmv 05/28/12 09:54 PM rmv Replies: 0 Views: 33,255 0 33,255 05/28/12 09:54 PM by rmv QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 62 1 62 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: 236 2 236 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: 272 1 272 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: 107 0 107 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: 734 4 734 08/12/20 08:59 AM by Corey Taylor ENDselection terminator missing by vht 08/05/20 03:21 PM rmv Replies: 1 Views: 257 1 257 08/05/20 03:21 PM by rmv No parameter for QM-link atom by vht 08/05/20 06:23 AM vht Replies: 3 Views: 396 3 396 08/05/20 06:23 AM by vht QM/MM minimization error by vht 07/10/20 04:26 PM rmv Replies: 3 Views: 619 3 619 07/10/20 04:26 PM by rmv QMMM DFT vs MP2 in Ln/An-protein systems by Corey Taylor 07/06/20 08:31 AM Corey Taylor Replies: 0 Views: 239 0 239 07/06/20 08:31 AM by Corey Taylor QMMM Interaction Energy by bnumn 12/12/19 08:26 PM bnumn Replies: 2 Views: 991 2 991 12/12/19 08:26 PM by bnumn

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