CHARMM Development Project Forums


Forums	Threads	Posts	Last Post
Setup, I/O, and Basic questions (3 viewing) scripting; reading & writing files Moderated by: lennart, rmv 07/10/20 04:24 PM rmv where is MODULE 'string'	2,057	8,809	where is MODULE 'string' 07/10/20 04:24 PM by rmv
Energy terms, Constraints, Restraints, and Solvation (4 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 (6 viewing) topology & parameter files; adding molecules Moderated by: alex, lennart, rmv 06/12/20 11:02 PM rmv Squaric Acid: non-carbonyl double bond in 4-membered ring no	1,410	6,395	Squaric Acid: non-carbonyl double bond in 4-membered ring no 06/12/20 11:02 PM by rmv
Molecular Dynamics (3 viewing) Running MD & LD, trajectory analysis, ... Moderated by: BRBrooks, lennart, rmv 07/14/20 08:20 PM lennart PERT vs TSM in conjunctiion with OpenMM	1,574	7,238	PERT vs TSM in conjunctiion with OpenMM 07/14/20 08:20 PM by lennart
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 (1 viewing) 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 07/15/20 06:58 AM vht SCCDFTB not converged in qm/mm minimization step	229	845	SCCDFTB not converged in qm/mm minimization step 07/15/20 06:58 AM by vht
General Chemistry Discussions more general computational chemistry issues Moderated by: lennart, rmv 04/21/20 03:49 PM rmv Question of HEXagonal unit cell and symmetry operations	63	230	Question of HEXagonal unit cell and symmetry operations 04/21/20 03:49 PM by rmv


Forums	Threads	Posts	Last Post
QM/MM Discussion and Questions QM/MM: semi-empirical and ab initio methods Moderated by: BRBrooks, lennart, rmv 07/06/20 08:31 AM Corey Taylor QMMM DFT vs MP2 in Ln/An-protein systems	271	872	QMMM DFT vs MP2 in Ln/An-protein systems 07/06/20 08:31 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 (3 viewing) CHARMM-GUI web interface: http://www.charmm-gui.org Moderated by: lennart, rmv, wonpil 06/11/20 11:15 AM rossi Long Waits Using the Polymer Builder	170	750	Long Waits Using the Polymer Builder 06/11/20 11:15 AM by rossi
MMTSB 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 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 02/27/20 12:38 AM Prabhu Raman CHARMm at BIOVIA conference	95	155	CHARMm at BIOVIA conference 02/27/20 12:38 AM by Prabhu Raman
Position Openings 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