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  • Registered on: 07/19/2019
  • Last connection: 07/19/2019

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10/18/2019

11:03 PM GROMACS Revision 4e63ff08: Manual entry and .mdp option for adaptive force scaling
Adds a manual entry and extends the mdp option section to describe the
adpative force scaling parameters.
refs #2282...
08:32 PM GROMACS Revision 1639c73e: genion: prohibit ion placement close to non-solvent
Changes behaviour of genion so that "-rmin" does not only account for
distances between ions but everything that is n...
02:28 PM GROMACS Revision d8b2af43: Basic refactoring genion and adding test
Adding a test and refactoring genion so that is passes memory checks.
Needed as a base for changed functionality.
Ch...
08:30 AM GROMACS Revision d907b19e: Adaptive force scaling for densityfitting
Scales the force adaptively for density-guided-simulations
refs #2282
Change-Id: I96310f498cf2fae9f7385a9396f1253b7...

10/16/2019

11:49 PM GROMACS Revision d5185956: Exponential moving average
Evaluate the exponential moving average of a quantity.
Change-Id: I80747f7a76366ba64b2c4e1bd149834644d7709b

09/23/2019

12:01 PM GROMACS Revision c87229d6: Grompp error for mismatching nst for energy calulation and densityfitting
When using multiple-time-stepping with density-guided simulations, the
energy evaluation frequency of the density-gui...
12:01 PM GROMACS Revision 69f923e5: Amendments to density fitting manual section
- Fixed a sign error in the energy and force definition
- Added performance considerations
- Fixed whitespace
- Ch...

09/22/2019

04:17 PM GROMACS Revision 57466565: Add cross-correlation as density simlarity measure
Add the canonical cross-correlation as similarity measure for densities
refs #2282
Change-Id: Idec820f38dab07c5ee82...

09/19/2019

09:09 PM GROMACS Revision b3cf5403: Check input record also in tests
When checking .mdp option reading and writing, the check_ir routine was
omitted that would potentially alter the resu...
07:53 AM GROMACS Revision ec5a5533: Consistently change densityfitting spreading weight to charge
In the mdp options, the density-guided-simulation-atom-spreading weight
has been changed from charges to "charge" but...

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