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: 32,141 0 32,141 12/30/13 02:42 PM by tim READ BEFORE POSTING (please) by rmv 05/28/12 09:54 PM rmv Replies: 0 Views: 39,610 0 39,610 05/28/12 09:54 PM by rmv QMMM umbrella sampling-clarifications by vht 08/19/22 09:46 PM lennart Replies: 1 Views: 176 1 176 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: 695 2 695 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: 320 0 320 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: 323 0 323 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: 813 0 813 06/08/21 08:38 PM by HBfrindle QCHEM and umbrella sampling by bnumn 04/26/21 01:16 PM Jinfeng Replies: 1 Views: 682 1 682 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: 927 2 927 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: 994 1 994 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: 474 0 474 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: 1,881 4 1,881 08/12/20 08:59 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