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: 25,140 0 25,140 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: 33,049 0 33,049 05/28/12 09:54 PM by rmv QCHEM and umbrella sampling by bnumn 04/09/21 08:08 PM bnumn Replies: 0 Views: 23 0 23 04/09/21 08:08 PM by bnumn CHARMM constrained QM/MM dynamics crashes by sreeganb 03/25/21 06:44 AM sreeganb Replies: 2 Views: 205 2 205 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: 247 1 247 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: 93 0 93 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: 691 4 691 08/12/20 08:59 AM by Corey Taylor ENDselection terminator missing by vht 08/05/20 03:21 PM rmv Replies: 1 Views: 236 1 236 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: 370 3 370 08/05/20 06:23 AM by vht QM/MM minimization error by vht 07/10/20 04:26 PM rmv Replies: 3 Views: 581 3 581 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: 224 0 224 07/06/20 08:31 AM by Corey Taylor QMMM Interaction Energy by bnumn 12/12/19 08:26 PM bnumn Replies: 2 Views: 952 2 952 12/12/19 08:26 PM by bnumn

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