... The script is intended to be used from PyMol molecular visualization system and allows one to generate &QM_KIND, &LINK and &CELL parts of CP2K input easily. Given a molecular object name and QM part selection name (which can be defined using either approach available in PyMol) it generates output file with corresponding input groups. ... Save it to some file . ... Нет комментариев " Visual approach to construction of &QMMM section of CP2K input file " . ... 2011 ERG Research Group . ...

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• pymol ERG Research Group: Лаборатория теоретической биофизики

... help . ... enabled extensions : convert import revisions from foreign VCS repositories into Mercurial eol automatically manage newlines in repository files fetch pull, update and merge in one command highlight syntax highlighting for hgweb (requires Pygments) pager browse command output with an external pager disabled extensions : acl hooks for controlling repository access bugzilla hooks for integrating with the Bugzilla bug tracker children ...

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... The role of electrostatic interactions on liquid crystalline ordering of polymers has been discussed since famous papers by Onsager. ... As a result, we have predicted orienting action of the electrostatic forces and possibility of weak nematic ordering even in dilute solutions [2]. ... 2] I.I. Potemkin and A.R. Khokhlov, " Nematic Ordering in Dilute Solutions of Rodlike Polyelectrolytes ", J. Chem. ... PSMTLab . ... Chair of Polymer and Crystal Physics; . ...

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• General Approaches to Statistical Thermodynamics of Copolymers of Practical

... Five Key Advantages of Online Banking . ... Most online banking systems feature this capability, allowing for you to enter in your account information for your billers, to pay them directly from your bank account. ... However, you may have the funds needed in another account such as a savings account. One of the advantages of online banking is the ability to transfer funds from one of your accounts to another. ... The advantages of online banking are increasing every year. ...

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• cheap ray bans Tamara Field saw the solution in action for another

... Геология >> Гидрогеология | ... XXXI Конгресс Международной ассоциации гидрогелогов "New Approaches to Characterising Groundwater Flow" будет проходить 10 сентября 2001 года в Германии, Мюнхен. ...

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... Supercomputing Technologies in Science, Education and Industry Almanac Series . ... Octotron: Active Control for Reliable Functioning of Supercomputers . ... DiMMon: a New Approach to Supercomputer Monitoring . ... X-COM: Distributed Computing Software . ... We propose a new approach to building distributed modular monitoring system named DiMMon, both for current and future systems, with an extremely high degree of parallelism. ... Research Computing Center (RCC) of Lomonosov Moscow State University...

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• APPLICATIONS: Georgaphy and Land Hydrology | Moscow University Supercomputing
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The command ./comphep being issued from within the WORK directory launches the . ... nCompil* |make__n_comphep * ->| s_comphep -> launch_n_comphep * ->| |ld_* |n_comphep_* . ... If you copy $COMPHEP/make__n_comphep into your WORK/ directory, then launch_n_comphep will call for your own version. ... If you have prepared the C or Fortran codes you could compile them outside of the symbolic session by the make__n_comphep command with the c/f argument started from within the results directory. ...

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Brain Research Group >> Research >> Change-point analysis ... << previous next >> . ... The number of randomly coinciding change-points (the noise level) can be easily estimated using the total numbers of change-points in each EEG channel, and thus the estimate of the number of systematically coinciding change-points can be cleared from the randomly coinciding change-points, both "true" and "false". ... This number, however, vary with the number of change-points in each channel. ...

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• EEG feature extraction
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Browser-based rename, move, and delete for individual topics . ... How to Rename/Move/Delete a Topic . Deleted Topics: How to Clear the Trash . ... You can use browser-based controls to change a topic's name, move it to another TWiki web, or delete it to a hidden Trash web. ... Move/Delete: Select the target web if other than the current web - choose Trash to delete a topic . ... Deleted topics are moved to a special Trash web - they are NOT physically erased from the server. ...

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• Pagurus pubescens: another drawing

... Install MoinMoin . ... Installing in the home directory or another specific location . ... Before you can integrate Moin Moin into your web environment, you have to install the MoinMoin source code and data files using the standard Python distutils mechanism ( setup.py ). ... You can install Moin Moin to either: . ... This installs Moin Moin to the default system location (typically the Python directory, for example on Linux, inside /usr/lib/python2.x/site-packages/MoinMoin and /usr/share/moin ). ...

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... These functions allow you to interact with and manipulate arrays in various ways. ... There are specific database handling functions for populating arrays from database queries, and several functions return arrays. ... array_change_key_case -- Returns an array with all string keys lowercased or uppercased . ... array_filter -- Filters elements of an array using a callback function . ... ksort -- Sort an array by key . ... usort -- Sort an array by values using a user-defined comparison function . ...