- May 01, 2014
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
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Gareth Tribello authored
The reference module means that you can use different types of metric when calculating the separation between the instantaneous position and a reference configuration.
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Gareth Tribello authored
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Gareth Tribello authored
I have made a small change to SwitchingFunction so that you can get the value of the cutoff from the tolerance. Have also added a regtest to check if link cells work correctly
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Gareth Tribello authored
Manyrestraints now allows you to add a bias on all the collective variables calculated by a multicolvar. You can thus use it to force the system have all the atoms have a coordination number higher than a certain value and so on.
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Gareth Tribello authored
There are now a number of places where data in vessels is passed between actions. For instance this is done in multicolvar functions such as local_q4 and when calculating the average value of the CV in a particular volume. I had done this in an ad-hoc way so there were duplicated bits of code in different places. I have now changed the code so that there is less duplication of code. There is now a single base class which (most) of these vessel using actions inherit from. MultiColvar functions still copy data across manually
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Gareth Tribello authored
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Gareth Tribello authored
This functionality is not complete. In multicolvar this is done correctly. However, for normal colvars and the like derivatives are still calculated even when they are not required
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Gareth Tribello authored
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- Apr 30, 2014
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Carlo Camilloni authored
ignore Proline CB chemical shifts
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- Apr 29, 2014
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Carlo Camilloni authored
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Carlo Camilloni authored
updated manual
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Gareth Tribello authored
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- Apr 24, 2014
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
It is now possible to specify GRID_SPACING instead of GRID_BIN. If both are specified, the most conservative choice is used for each CV. If none are specified, 1/5 of hills width is used (this is very conservative but will avoid mistakes).
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- Apr 16, 2014
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Carlo Camilloni authored
I have added the possibility to use @chi1-
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- Apr 15, 2014
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Carlo Camilloni authored
fix to components documentation
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Linux is case sensitive
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Carlo Camilloni authored
Conflicts: src/colvar/ContactMap.cpp
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Carlo Camilloni authored
description of the components
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Carlo Camilloni authored
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Carlo Camilloni authored
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Carlo Camilloni authored
Fix for #91, there were problems when using the keyword SUM (components were still defined and derivatives were not allocated) I have also added a keyword CMDIST to calculate the square distance with respect to a reference map. This close #90 #91.
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
Two bugs where there: 1. It was only working with double precision MD codes 2. It was returning energy in PLUMED units and not in MD ones Both are fixed now
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- Apr 14, 2014
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Giovanni Bussi authored
I also re-imported lapack and blas
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Giovanni Bussi authored
The way it was fixed was still needing a modification in the lapack directory which is not compatible with re-import. Now it is fixed
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Gareth Tribello authored
For the time being dgesvd is only available with external lapack in due course this should be made to work with internal as well.
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- Apr 13, 2014
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Gareth Tribello authored
Added routines to calculate the Moore-Penrose pseudoinverse of a matrix, to gather a matrix from the nodes using the MPI communicator and to do multiplication of a matrix by a scalar
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- Apr 07, 2014
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Giovanni Bussi authored
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