CHARMM Development Project Forums


Forums	Threads	Posts	Last Post
Setup, I/O, and Basic questions (5 viewing) scripting; reading & writing files Moderated by: lennart, rmv 08/14/20 02:45 PM rmv Prepare non-heme irons, 2Fe(III)-2S input files	2,064	8,830	Prepare non-heme irons, 2Fe(III)-2S input files 08/14/20 02:45 PM by rmv
Energy terms, Constraints, Restraints, and Solvation (3 viewing) Potential energy functions, implicit solvent, ... Moderated by: BRBrooks, lennart, rmv 06/24/20 06:15 AM lin1209 EHFCor in vacuum simulation	764	3,173	EHFCor in vacuum simulation 06/24/20 06:15 AM by lin1209
Parameter Set Discussion (8 viewing) topology & parameter files; adding molecules Moderated by: alex, lennart, rmv 08/12/20 01:38 PM AnnaBkmn toppar files for GTP-gamma S	1,413	6,415	toppar files for GTP-gamma S 08/12/20 01:38 PM by AnnaBkmn
Molecular Dynamics (2 viewing) Running MD & LD, trajectory analysis, ... Moderated by: BRBrooks, lennart, rmv 07/15/20 08:05 AM Corey Taylor PERT vs TSM in conjunctiion with OpenMM	1,574	7,239	PERT vs TSM in conjunctiion with OpenMM 07/15/20 08:05 AM by Corey Taylor
Minimization, Normal modes, Monte Carlo,... non-MD based energy methods; minimizers, vibrational modes, MC Moderated by: BRBrooks, lennart, rmv 07/10/20 04:26 PM rmv QM/MM minimization error	400	1,582	QM/MM minimization error 07/10/20 04:26 PM by rmv
Installation and Testing compilation, testing, execution Moderated by: lennart, rmv 05/14/20 09:24 AM lennart Simulation error in MPI parallel but not in one processor	739	3,683	Simulation error in MPI parallel but not in one processor 05/14/20 09:24 AM by lennart
Performance and Benchmarking Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ... Moderated by: lennart, rmv 04/24/20 04:56 AM jamesmao seed in rst	23	150	seed in rst 04/24/20 04:56 AM by jamesmao
Other User Discussion and Questions (1 viewing) miscellaneous CHARMM issues Moderated by: lennart, rmv 05/16/19 05:05 PM Antoniel Gomes coor conv, RHDO and NAMD	228	844	coor conv, RHDO and NAMD 05/16/19 05:05 PM by Antoniel Gomes
General Chemistry Discussions (1 viewing) more general computational chemistry issues Moderated by: lennart, rmv 07/16/20 04:55 PM cm14sjm how long for explicit protein solution system to relax	64	231	how long for explicit protein solution system to relax 07/16/20 04:55 PM by cm14sjm


Forums	Threads	Posts	Last Post
QM/MM Discussion and Questions (1 viewing) QM/MM: semi-empirical and ab initio methods Moderated by: BRBrooks, lennart, rmv 08/12/20 08:59 AM Corey Taylor SCCDFTB not converged in qm/mm minimization step	274	883	SCCDFTB not converged in qm/mm minimization step 08/12/20 08:59 AM by Corey Taylor
CHARMMing CHARMMing Web interface: http://www.charmming.org Moderated by: hlwood, lennart, rmv 11/10/16 09:39 AM KKuder Keeping protein rigid during minimization	23	56	Keeping protein rigid during minimization 11/10/16 09:39 AM by KKuder
CHARMM-GUI (1 viewing) CHARMM-GUI web interface: http://www.charmm-gui.org Moderated by: lennart, rmv, wonpil 08/13/20 04:35 PM Amo1997 Carry out a simulation using Insulin and a Silica surface.	173	753	Carry out a simulation using Insulin and a Silica surface. 08/13/20 04:35 PM by Amo1997
MMTSB (1 viewing) Multiscale Modeling Tools for Structural Biology, http://mmtsb.org Moderated by: charlesbrooks, lennart, rmv 09/03/18 09:57 PM vipul_tmr99 Regarding resuming of gorex.pl run	176	632	Regarding resuming of gorex.pl run 09/03/18 09:57 PM by vipul_tmr99
Accelrys Using CHARMM or CHARMm with Accelrys products Moderated by: BRBrooks, lennart, rmv 01/20/14 08:10 PM Ken how to calculate partial charge for ligand?	58	161	how to calculate partial charge for ligand? 01/20/14 08:10 PM by Ken


Forums	Threads	Posts	Last Post
Script Archive (1 viewing) post and download CHARMM scripts Moderated by: lennart, rmv 07/05/20 07:14 PM lqz lipid C-D order parameters using CORREL	110	752	lipid C-D order parameters using CORREL 07/05/20 07:14 PM by lqz
Bug Reports & Fixes submit or review bug reports and bug fixes Moderated by: BRBrooks, bucknerj, lennart, rmv 03/18/20 03:12 PM bucknerj Patch files	192	554	Patch files 03/18/20 03:12 PM by bucknerj
Meetings & Events Announce or comment on meetings and events Moderated by: lennart, rmv 07/27/20 05:26 PM Ruben LCB Weekly Seminar 2020-2021	96	156	LCB Weekly Seminar 2020-2021 07/27/20 05:26 PM by Ruben
Position Openings (1 viewing) seek or advertise open positions or collaborations Moderated by: lennart, rmv 03/12/19 06:19 PM Joao V Ribeiro Research Programmer for VMD/NAMD at UIUC	95	102	Research Programmer for VMD/NAMD at UIUC 03/12/19 06:19 PM by Joao V Ribeiro
CHARMM Course CHARMM Course (incomplete) Moderated by: BRBrooks, lennart, rmv 01/18/11 02:11 AM zana can i have a lecture notes on Monte Carlo??	25	47	can i have a lecture notes on Monte Carlo?? 01/18/11 02:11 AM by zana
Suggestions and Requests suggest new features for CHARMM or this website Moderated by: lennart, rmv 04/21/17 11:43 AM rossi Free CHARMM	25	80	Free CHARMM 04/21/17 11:43 AM by rossi
Forum News and Announcements Notices about www.charmm.org and these forums Moderated by: lennart, pastor, rmv 12/18/13 06:21 PM tim Forums updated to UBBThreads version 7.5.8	25	56	Forums updated to UBBThreads version 7.5.8 12/18/13 06:21 PM by tim