CHARMM Development Project Forums


Forums	Threads	Posts	Last Post
Setup, I/O, and Basic questions (6 viewing) scripting; reading & writing files Moderated by: lennart, rmv 06/08/23 10:00 PM lennart Bypassing arithmetic error	2,097	8,969	Bypassing arithmetic error 06/08/23 10:00 PM by lennart
Energy terms, Constraints, Restraints, and Solvation Potential energy functions, implicit solvent, ... Moderated by: BRBrooks, lennart, rmv 05/11/23 06:24 PM rmv Ewald potential (real + reciprocal space)	777	3,214	Ewald potential (real + reciprocal space) 05/11/23 06:24 PM by rmv
Parameter Set Discussion (4 viewing) topology & parameter files; adding molecules Moderated by: alex, lennart, rmv 03/18/23 05:11 PM lennart question generating forcefield parameters	1,442	6,513	question generating forcefield parameters 03/18/23 05:11 PM by lennart
Molecular Dynamics (3 viewing) Running MD & LD, trajectory analysis, ... Moderated by: BRBrooks, lennart, rmv 05/27/23 04:10 PM rmv Inquiry Regarding Units of Equations in CHARMM-GUI Force Fie	1,596	7,374	Inquiry Regarding Units of Equations in CHARMM-GUI Force Fie 05/27/23 04:10 PM by rmv
Minimization, Normal modes, Monte Carlo,... non-MD based energy methods; minimizers, vibrational modes, MC Moderated by: BRBrooks, lennart, rmv 10/07/22 05:43 PM Joel Subach README Script towards successful Gromacs Minimization Inquir	402	1,590	README Script towards successful Gromacs Minimization Inquir 10/07/22 05:43 PM by Joel Subach
Installation and Testing (3 viewing) compilation, testing, execution Moderated by: lennart, rmv 03/15/23 12:36 AM rmv Installation of c48 on ubuntu 22.04	753	3,776	Installation of c48 on ubuntu 22.04 03/15/23 12:36 AM by rmv
Performance and Benchmarking (1 viewing) Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ... Moderated by: lennart, rmv 02/09/23 01:56 PM rmv Polarizable DNA force field acceleration	24	153	Polarizable DNA force field acceleration 02/09/23 01:56 PM by rmv
Other User Discussion and Questions miscellaneous CHARMM issues Moderated by: lennart, rmv 01/10/23 03:56 PM rmv Example files/Tutorials link	232	854	Example files/Tutorials link 01/10/23 03:56 PM by rmv
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 (1 viewing) QM/MM: semi-empirical and ab initio methods Moderated by: BRBrooks, lennart, rmv 08/19/22 09:46 PM lennart QMMM umbrella sampling-clarifications	284	903	QMMM umbrella sampling-clarifications 08/19/22 09:46 PM by lennart
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 CHARMM-GUI web interface: http://www.charmm-gui.org Moderated by: lennart, rmv, wonpil 04/26/23 07:42 PM rmv convert PSF to itp file	196	804	convert PSF to itp file 04/26/23 07:42 PM by rmv
MMTSB (1 viewing) Multiscale Modeling Tools for Structural Biology, http://mmtsb.org Moderated by: charlesbrooks, lennart, rmv 08/10/21 06:57 PM Ashd Error when reading GO parameters	178	634	Error when reading GO parameters 08/10/21 06:57 PM by Ashd
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 04/13/23 07:08 PM lennart How to obtain the atomicforce on each protein atom	112	764	How to obtain the atomicforce on each protein atom 04/13/23 07:08 PM by lennart
Bug Reports & Fixes (1 viewing) submit or review bug reports and bug fixes Moderated by: BRBrooks, bucknerj, lennart, rmv 06/01/22 06:54 PM rossi Problem Compiling Newest Version of Charmm	194	564	Problem Compiling Newest Version of Charmm 06/01/22 06:54 PM by rossi
Meetings & Events Announce or comment on meetings and events Moderated by: lennart, rmv 10/19/22 02:32 PM BRBrooks LCB Weekly Seminar 2022-2023	99	159	LCB Weekly Seminar 2022-2023 10/19/22 02:32 PM by BRBrooks
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