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: 28,304 0 28,304 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: 35,859 0 35,859 05/28/12 09:54 PM by rmv Hydrogens Came off & Sugar Ring Twisted during Minimization by HBfrindle 06/08/21 08:38 PM HBfrindle Replies: 0 Views: 578 0 578 06/08/21 08:38 PM by HBfrindle QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 335 1 335 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: 497 2 497 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: 548 1 548 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: 225 0 225 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: 1,176 4 1,176 08/12/20 08:59 AM by Corey Taylor ENDselection terminator missing by vht 08/05/20 03:21 PM rmv Replies: 1 Views: 464 1 464 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: 715 3 715 08/05/20 06:23 AM by vht QM/MM minimization error by vht 07/10/20 04:26 PM rmv Replies: 3 Views: 938 3 938 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: 377 0 377 07/06/20 08:31 AM by Corey Taylor

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