CHARMM Development Project Forums


Forums	Threads	Posts	Last Post
Setup, I/O, and Basic questions (3 viewing) scripting; reading & writing files Moderated by: John Legato, lennart 05/28/20 05:46 PM rmv Mistakes when building crystal	2,051	8,795	Mistakes when building crystal 05/28/20 05:46 PM by rmv
Energy terms, Constraints, Restraints, and Solvation (1 viewing) Potential energy functions, implicit solvent, ... Moderated by: BRBrooks, John Legato 05/07/20 07:45 AM jamesmao is this possible in resd?	761	3,155	is this possible in resd? 05/07/20 07:45 AM by jamesmao
Parameter Set Discussion (2 viewing) topology & parameter files; adding molecules Moderated by: alex, chmgr, John Legato 05/06/20 02:49 PM rmv Rattle Error - unstable system at end of equilibration	1,407	6,385	Rattle Error - unstable system at end of equilibration 05/06/20 02:49 PM by rmv
Molecular Dynamics Running MD & LD, trajectory analysis, ... Moderated by: BRBrooks, John Legato, wxw 05/19/20 02:39 PM rmv incorrect density when using VV2 to run drude	1,570	7,213	incorrect density when using VV2 to run drude 05/19/20 02:39 PM by rmv
Minimization, Normal modes, Monte Carlo,... (1 viewing) non-MD based energy methods; minimizers, vibrational modes, MC Moderated by: BRBrooks, John Legato 05/21/20 05:09 PM hedderic hydrogen-only minimization	399	1,578	hydrogen-only minimization 05/21/20 05:09 PM by hedderic
Installation and Testing (2 viewing) compilation, testing, execution Moderated by: chmgr, John Legato, lennart 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: John Legato, 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: chmgr, John Legato, 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 more general computational chemistry issues Moderated by: hlwood, John Legato, 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 (1 viewing) QM/MM: semi-empirical and ab initio methods Moderated by: BRBrooks, John Legato 12/12/19 08:26 PM bnumn QMMM Interaction Energy	270	871	QMMM Interaction Energy 12/12/19 08:26 PM by bnumn
CHARMMing CHARMMing Web interface: http://www.charmming.org Moderated by: hlwood, John Legato, tim 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: John Legato, wonpil 05/12/20 08:28 AM Michael Robinson Using Drude Prepper to generate a solvated protein	169	749	Using Drude Prepper to generate a solvated protein 05/12/20 08:28 AM by Michael Robinson
MMTSB (1 viewing) Multiscale Modeling Tools for Structural Biology, http://mmtsb.org Moderated by: charlesbrooks, John Legato 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, John Legato 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: chmgr, John Legato, petrella 12/02/19 09:45 PM rmv applying crystal symmetry	110	749	applying crystal symmetry 12/02/19 09:45 PM by rmv
Bug Reports & Fixes submit or review bug reports and bug fixes Moderated by: BRBrooks, bucknerj, chmgr, John Legato 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: hlwood, John Legato, rmv, wxw 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: hlwood, John Legato, 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, hlwood, John Legato, tim 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: chmgr, John Legato, lennart 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: chmgr, John Legato, pastor, tim 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