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Setup, I/O, and Basic questions
(8 viewing)
scripting; reading & writing files
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2045
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8770
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|
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Energy terms, Constraints, Restraints, and Solvation
(4 viewing)
Potential energy functions, implicit solvent, ...
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759
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3151
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|
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Parameter Set Discussion
(7 viewing)
topology & parameter files; adding molecules
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1403
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6374
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Molecular Dynamics
(6 viewing)
Running MD & LD, trajectory analysis, ...
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1568
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7205
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Minimization, Normal modes, Monte Carlo,...
(1 viewing)
non-MD based energy methods; minimizers, vibrational modes, MC
|
398
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1573
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|
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Installation and Testing
(4 viewing)
compilation, testing, execution
|
737
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3672
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|
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Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
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21
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147
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Other User Discussion and Questions
(1 viewing)
miscellaneous CHARMM issues
|
228
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844
|
|
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General Chemistry Discussions
more general computational chemistry issues
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61
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221
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