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Last change
on this file since 556157 was 556157, checked in by Frederik Heber <heber@…>, 17 years ago |
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thermostats enumerator, necessary variables included in class config, molecule::Thermostats() and ..::Constrained
Potential()
Thermostat header definitions implemented. Can be parsed from the ESPACK config file into class config
ConstrainedPotential() calculates the transformation between two given configurations my minimsing a penalty func
tional of the distance to travel per atom. This was implemented due to Michael Griebel's talk during the MultiMat
Closing meeting in order to produce some visuals. It basically mimics a "Bain Transformation". But it is not yet
perfectly implemented.
Also, MD was corrected in VerletIntegration(). However, forces are still wrong with mpqc, as the kinetic energy increases dramatically during the MD simulation.
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File size:
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| 1 | # exclude some dirs
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| 2 | build*
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| 3 | bin
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| 4 | tests
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| 5 |
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| 6 | # exclude generated html
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| 7 | *html*
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| 8 |
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| 9 | # exclude Eclipse files
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| 10 | .cdtproject
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| 11 | .cproject
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| 12 | .project
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| 13 | .settings
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| 14 |
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| 15 |
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| 16 | # exclude automake generated stuff
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| 17 | *.in
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| 18 | *.in~
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| 19 | *.swp
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| 20 | configure
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| 21 | config
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| 22 | aclocal.m4
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| 23 | autom4te.cache
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| 24 | missing
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| 25 | INSTALL
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| 26 | COPYING
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| 27 |
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| 28 | # exclude archives
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| 29 | *.tgz
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| 30 | *.tar.gz
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| 31 | *.bgz
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| 32 | *.tar.bz2
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