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: 26,421 0 26,421 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: 34,234 0 34,234 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: 162 0 162 06/08/21 08:38 PM by HBfrindle QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 194 1 194 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: 335 2 335 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: 394 1 394 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: 155 0 155 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: 903 4 903 08/12/20 08:59 AM by Corey Taylor ENDselection terminator missing by vht 08/05/20 03:21 PM rmv Replies: 1 Views: 333 1 333 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: 504 3 504 08/05/20 06:23 AM by vht QM/MM minimization error by vht 07/10/20 04:26 PM rmv Replies: 3 Views: 766 3 766 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: 286 0 286 07/06/20 08:31 AM by Corey Taylor

Category Display Options Show From Previous  1 Day 2 Days 1 Week 2 Weeks 3 Weeks 1 Month 3 Months 6 Months 1 Year All Threads   Sort by  Last Post Time Created Time Thread Title Replies Starter Views   Ascending Descending