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User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions
(11 viewing)
scripting; reading & writing files
06/08/23 10:00 PM
lennart
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2,097
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8,969
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06/08/23 10:00 PM
by lennart
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Energy terms, Constraints, Restraints, and Solvation
(1 viewing)
Potential energy functions, implicit solvent, ...
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777
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3,214
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05/11/23 06:24 PM
by rmv
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Parameter Set Discussion
(5 viewing)
topology & parameter files; adding molecules
03/18/23 05:11 PM
lennart
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1,442
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6,513
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03/18/23 05:11 PM
by lennart
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Molecular Dynamics
(3 viewing)
Running MD & LD, trajectory analysis, ...
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1,596
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7,374
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05/27/23 04:10 PM
by rmv
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Minimization, Normal modes, Monte Carlo,...
(1 viewing)
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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753
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3,776
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03/15/23 12:36 AM
by rmv
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Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
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24
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153
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02/09/23 01:56 PM
by rmv
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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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