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julien
, …
Antonia Mey
4
3/31/15
Export to github
Hi Chrisopher, Ok I'll add you to michellab and start adding it to github. Best, Antonia On
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Export to github
Hi Chrisopher, Ok I'll add you to michellab and start adding it to github. Best, Antonia On
3/31/15
Stefano Bosisio
,
julien
3
3/16/15
Print bond energies
Great Julien! It works and I can adapt for my purpose Thanks a lot! Best wishes, Stefano
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Print bond energies
Great Julien! It works and I can adapt for my purpose Thanks a lot! Best wishes, Stefano
3/16/15
julien
,
Christopher Woods
3
3/9/15
Benchmarks for amber topology parser
Hi Chris, Thanks for the comments. I think the problem for Hannes is that his goal is to process
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Benchmarks for amber topology parser
Hi Chris, Thanks for the comments. I think the problem for Hannes is that his goal is to process
3/9/15
julien
,
Christopher Woods
2
10/23/14
changes in behavior of iterations over molecules container
Hi Julien, The problem was caused by the change in behaviour of QHash from Qt4 to Qt5. In the old
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changes in behavior of iterations over molecules container
Hi Julien, The problem was caused by the change in behaviour of QHash from Qt4 to Qt5. In the old
10/23/14
julien
,
Christopher Woods
6
10/23/14
Debugging rigid body code. Error with matrix multiplication code?
Hi Julien, I think that it goes a little deeper than that. The problem is that 'orient' and
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Debugging rigid body code. Error with matrix multiplication code?
Hi Julien, I think that it goes a little deeper than that. The problem is that 'orient' and
10/23/14
julien
,
Christopher Woods
10
10/8/14
sire build issues
Hi Julien, Yes, "illegal instruction" errors are caused when AVX code is run on a processor
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sire build issues
Hi Julien, Yes, "illegal instruction" errors are caused when AVX code is run on a processor
10/8/14
julien
,
Christopher Woods
2
10/7/14
building sire on CentOS 6.5
Hi Julien, zlib can be a bit of a pain. Qt compiles and includes its own version of zlib when it is
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building sire on CentOS 6.5
Hi Julien, zlib can be a bit of a pain. Qt compiles and includes its own version of zlib when it is
10/7/14
julien
,
Christopher Woods
2
9/17/14
Clean docstrings
Hi Julien, No, I am sorry that you can't hide all of these functions. These are functions from
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Clean docstrings
Hi Julien, No, I am sorry that you can't hide all of these functions. These are functions from
9/17/14
julien
,
Christopher Woods
2
9/17/14
sire_test
Hi Julien, Yes, you can run the tests one at a time. To do this, just run the test using $SIRE/bin/
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sire_test
Hi Julien, Yes, you can run the tests one at a time. To do this, just run the test using $SIRE/bin/
9/17/14
julien
,
Christopher Woods
19
8/19/14
sommmd & analyse_freenrg integration
Hi Julien, I've been taking a look at your question around various distractions and am not sure
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sommmd & analyse_freenrg integration
Hi Julien, I've been taking a look at your question around various distractions and am not sure
8/19/14
julien
,
Christopher Woods
2
8/19/14
pip bundle in latest code
Hi Julien, Yes - pip should be installed and bundled but there is a bug with my install scripts that
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pip bundle in latest code
Hi Julien, Yes - pip should be installed and bundled but there is a bug with my install scripts that
8/19/14
julien
,
Gaetano Calabró
5
7/25/14
Generating python wrappers
Hi Julien, go to this page https://github.com/gccxml/gccxml and click “Download Zip” on the right of
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Generating python wrappers
Hi Julien, go to this page https://github.com/gccxml/gccxml and click “Download Zip” on the right of
7/25/14
julien
,
Gaetano Calabró
4
7/24/14
Sire and OpenMM energies 1,4 scaling factor unity
Hi Gaetano, Commit your code changes, even if the energies do not match with Sire. Write comments in
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Sire and OpenMM energies 1,4 scaling factor unity
Hi Gaetano, Commit your code changes, even if the energies do not match with Sire. Write comments in
7/24/14
julien
,
Christopher Woods
3
7/23/14
Agreement single point energies sander vs Sire
Phew. Just got back from the group excursion at the EMBO meeting to read your first email and thought
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Agreement single point energies sander vs Sire
Phew. Just got back from the group excursion at the EMBO meeting to read your first email and thought
7/23/14
julien
,
Gaetano Calabró
2
7/20/14
Generating python wrappers on recent version of the code
Hi Julien, you cannot use Ubuntu 12.04 to generate the wrapper with the latest version of Sire. You
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Generating python wrappers on recent version of the code
Hi Julien, you cannot use Ubuntu 12.04 to generate the wrapper with the latest version of Sire. You
7/20/14
julien
,
Christopher Woods
4
4/14/14
Request for code change in SireMM/internalparameters.cpp
Hi Julien, I agree - the first option is better (adding an intrascale property in Amber and setting
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Request for code change in SireMM/internalparameters.cpp
Hi Julien, I agree - the first option is better (adding an intrascale property in Amber and setting
4/14/14
hannes....@gmail.com
,
Christopher Woods
4
3/28/14
possible problem with Sire.IO.Amber.readCrdTop()
Many thanks, Chris. This factor confused me because Gromacs for example wants sigma while the
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possible problem with Sire.IO.Amber.readCrdTop()
Many thanks, Chris. This factor confused me because Gromacs for example wants sigma while the
3/28/14
Christopher
,
george gerogiokas
8
4/17/13
Re: Centos Compilation Errors:
Hi Chris, Yes, that's right I had thought I turned it on but I didn't. -- Using Qt version
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Re: Centos Compilation Errors:
Hi Chris, Yes, that's right I had thought I turned it on but I didn't. -- Using Qt version
4/17/13
julien
,
Christopher Woods
4
1/22/13
Reloading a restart file fails if some molecule properties are removed before writing the restart
Hi Julien, Excellent news that the restart file is smaller. It is nice to know that Sire is behaving
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Reloading a restart file fails if some molecule properties are removed before writing the restart
Hi Julien, Excellent news that the restart file is smaller. It is nice to know that Sire is behaving
1/22/13
julien
,
Christopher Woods
2
1/8/13
You may have a forcefield expression that contains a free term that is not dependent on a forcefield component.
Hi Julien, The debug message occurs when the code sees that an energy expression contains a constant
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You may have a forcefield expression that contains a free term that is not dependent on a forcefield component.
Hi Julien, The debug message occurs when the code sees that an energy expression contains a constant
1/8/13
julien
,
Christopher Woods
3
11/28/12
Exposing MoleculeData to Python
Hi Julien, Your solution is the "correct" way of initializing the coordinates. I
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Exposing MoleculeData to Python
Hi Julien, Your solution is the "correct" way of initializing the coordinates. I
11/28/12
julien
,
Christopher Woods
4
8/24/12
Different behavior of Sire script when executed by python or ipython
Hi Julien, That is very strange, as the RunTime warnings should not affect the C++ code (as each
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Different behavior of Sire script when executed by python or ipython
Hi Julien, That is very strange, as the RunTime warnings should not affect the C++ code (as each
8/24/12
julien
6/19/12
Custom system properties
Hi Chris, I was wondering if you could help with this problem. I would like to write a python code
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Custom system properties
Hi Chris, I was wondering if you could help with this problem. I would like to write a python code
6/19/12
Gaetano Calabrò
,
Christopher Woods
2
3/15/12
Periodic Box Dimensions - OpenMM
Dear Gaetano, You are updating the space in the right way. It has to be done via the "system.
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Periodic Box Dimensions - OpenMM
Dear Gaetano, You are updating the space in the right way. It has to be done via the "system.
3/15/12
Gaetano Calabrò
,
Christopher
3
2/22/12
Sire extension using OpenMM
Hi Christopher, Thanks a lot for your prompt reply. I was able to pass back my data following your
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Sire extension using OpenMM
Hi Christopher, Thanks a lot for your prompt reply. I was able to pass back my data following your
2/22/12
julien
,
Christopher Woods
6
11/22/11
python MM wrappers compilation error
Hi Julien, The problem is that the generator of the python wrappers is unable to decide how to handle
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python MM wrappers compilation error
Hi Julien, The problem is that the generator of the python wrappers is unable to decide how to handle
11/22/11
julien
4/19/11
compilation error gcc 4.5.2
Issue reported on google code as well. Observed on a ubuntu 11.04 beta2 that comes with a recent gcc
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compilation error gcc 4.5.2
Issue reported on google code as well. Observed on a ubuntu 11.04 beta2 that comes with a recent gcc
4/19/11
julien
,
Christopher Woods
2
2/10/11
Bug in Velocity3D
Hi Julien, Yes - it is a bug in the copy constructor for Vector3D. Thanks for spotting it :-). The
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Bug in Velocity3D
Hi Julien, Yes - it is a bug in the copy constructor for Vector3D. Thanks for spotting it :-). The
2/10/11
julien
11/10/10
Possible bug with system.properties()
Hi Chris, There is a problem with the property "alpha". The following is an ipython session
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Possible bug with system.properties()
Hi Chris, There is a problem with the property "alpha". The following is an ipython session
11/10/10
julien
,
Christopher Woods
6
10/22/10
Returning Space
Hi Julien, You've included the SireMol/moleditor.h and SireMol/atomeditor.h header files in amber
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Returning Space
Hi Julien, You've included the SireMol/moleditor.h and SireMol/atomeditor.h header files in amber
10/22/10