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User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions
(1 viewing)
scripting; reading & writing files
12/22/22 01:35 PM
Rajarshi Roy
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2,094
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8,949
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12/22/22 01:35 PM
by Rajarshi Roy
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Energy terms, Constraints, Restraints, and Solvation
(2 viewing)
Potential energy functions, implicit solvent, ...
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775
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3,210
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11/15/22 06:45 PM
by ca4930
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Parameter Set Discussion
topology & parameter files; adding molecules
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1,438
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6,501
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12/02/22 07:36 PM
by rmv
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Molecular Dynamics
(2 viewing)
Running MD & LD, trajectory analysis, ...
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1,592
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7,356
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01/18/23 02:52 AM
by rmv
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Minimization, Normal modes, Monte Carlo,...
non-MD based energy methods; minimizers, vibrational modes, MC
10/07/22 05:43 PM
Joel Subach
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402
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1,590
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10/07/22 05:43 PM
by Joel Subach
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Installation and Testing
compilation, testing, execution
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750
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3,765
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01/12/23 05:18 AM
by vht
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Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
04/24/20 04:56 AM
jamesmao
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23
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150
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04/24/20 04:56 AM
by jamesmao
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Other User Discussion and Questions
miscellaneous CHARMM issues
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232
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854
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01/10/23 03:56 PM
by rmv
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General Chemistry Discussions
more general computational chemistry issues
07/16/20 04:55 PM
cm14sjm
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64
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231
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07/16/20 04:55 PM
by cm14sjm
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CHARMM Interfaces
Programs or web apps connected to CHARMM
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QM/MM Discussion and Questions
(1 viewing)
QM/MM: semi-empirical and ab initio methods
08/19/22 09:46 PM
lennart
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284
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903
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08/19/22 09:46 PM
by lennart
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CHARMMing
CHARMMing Web interface: http://www.charmming.org
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23
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56
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11/10/16 09:39 AM
by KKuder
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CHARMM-GUI
(2 viewing)
CHARMM-GUI web interface: http://www.charmm-gui.org
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193
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793
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01/12/23 02:16 PM
by rmv
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MMTSB
Multiscale Modeling Tools for Structural Biology, http://mmtsb.org
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178
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634
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08/10/21 06:57 PM
by Ashd
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Accelrys
Using CHARMM or CHARMm with Accelrys products
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58
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161
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01/20/14 08:10 PM
by Ken
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CHARMM Community
Resources
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Script Archive
(3 viewing)
post and download CHARMM scripts
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111
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754
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04/13/21 05:00 PM
by rossi
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Bug Reports & Fixes
submit or review bug reports and bug fixes
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194
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564
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06/01/22 06:54 PM
by rossi
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Meetings & Events
Announce or comment on meetings and events
10/19/22 02:32 PM
BRBrooks
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99
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159
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10/19/22 02:32 PM
by BRBrooks
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Position Openings
seek or advertise open positions or collaborations
03/12/19 06:19 PM
Joao V Ribeiro
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95
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102
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03/12/19 06:19 PM
by Joao V Ribeiro
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CHARMM Course
CHARMM Course (incomplete)
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25
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47
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01/18/11 02:11 AM
by zana
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Suggestions and Requests
suggest new features for CHARMM or this website
12/16/20 01:03 AM
jamesmao
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26
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83
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12/16/20 01:03 AM
by jamesmao
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Forum News and Announcements
Notices about www.charmm.org and these forums
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25
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56
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12/18/13 06:21 PM
by tim
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