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 07/20/21 06:00 PM rmv Counter-ions and PME	2,081	8,896	Counter-ions and PME 07/20/21 06:00 PM by rmv
Energy terms, Constraints, Restraints, and Solvation (1 viewing) Potential energy functions, implicit solvent, ... Moderated by: BRBrooks, lennart, rmv 04/12/21 03:53 PM rmv Infinte ELEC energy of Drude simulation	770	3,192	Infinte ELEC energy of Drude simulation 04/12/21 03:53 PM by rmv
Parameter Set Discussion (8 viewing) topology & parameter files; adding molecules Moderated by: alex, lennart, rmv 07/24/21 01:11 AM an_a Selenium containing ligand	1,427	6,457	Selenium containing ligand 07/24/21 01:11 AM by an_a
Molecular Dynamics (6 viewing) Running MD & LD, trajectory analysis, ... Moderated by: BRBrooks, lennart, rmv 06/03/21 05:49 PM lennart How to get the average structure of protein in a trajectory	1,584	7,290	How to get the average structure of protein in a trajectory 06/03/21 05:49 PM by lennart
Minimization, Normal modes, Monte Carlo,... non-MD based energy methods; minimizers, vibrational modes, MC Moderated by: BRBrooks, lennart, rmv 06/08/21 08:38 PM HBfrindle Hydrogens Came off & Sugar Ring Twisted during Minimization	401	1,589	Hydrogens Came off & Sugar Ring Twisted during Minimization 06/08/21 08:38 PM by HBfrindle
Installation and Testing compilation, testing, execution Moderated by: lennart, rmv 07/13/21 01:44 PM mspichty cmake/openmm: CUDA_BIN_PATH	746	3,721	cmake/openmm: CUDA_BIN_PATH 07/13/21 01:44 PM by mspichty
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 miscellaneous CHARMM issues Moderated by: lennart, rmv 02/26/21 05:34 PM ErandiUSJP Umbrella sampling	230	850	Umbrella sampling 02/26/21 05:34 PM by ErandiUSJP
General Chemistry Discussions 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 QM/MM: semi-empirical and ab initio methods Moderated by: BRBrooks, lennart, rmv 06/08/21 08:38 PM HBfrindle Hydrogens Came off & Sugar Ring Twisted during Minimization	280	896	Hydrogens Came off & Sugar Ring Twisted during Minimization 06/08/21 08:38 PM by HBfrindle
CHARMMing (1 viewing) 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 (2 viewing) CHARMM-GUI web interface: http://www.charmm-gui.org Moderated by: lennart, rmv, wonpil 03/29/21 01:39 PM cqcqxq Deprotonated LYR(Retinal+LYS) in CHARMM-GUI	179	771	Deprotonated LYR(Retinal+LYS) in CHARMM-GUI 03/29/21 01:39 PM by cqcqxq
MMTSB Multiscale Modeling Tools for Structural Biology, http://mmtsb.org Moderated by: charlesbrooks, lennart, rmv 06/24/21 09:20 PM Ashd Build KB GO model for multi chain protein	177	633	Build KB GO model for multi chain protein 06/24/21 09:20 PM by Ashd
Accelrys (1 viewing) 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 04/13/21 05:00 PM rossi getprop script	111	754	getprop script 04/13/21 05:00 PM by rossi
Bug Reports & Fixes submit or review bug reports and bug fixes Moderated by: BRBrooks, bucknerj, lennart, rmv 12/17/20 09:27 PM rmv fix atom names for xyz trajectory	193	555	fix atom names for xyz trajectory 12/17/20 09:27 PM by rmv
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 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 12/16/20 01:03 AM jamesmao email subscription	26	83	email subscription 12/16/20 01:03 AM by jamesmao
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