- Oct 18, 2013
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Gareth Tribello authored
The code was crashing with an error during exchange steps when not using a neighbor list. It now only crashes if the neighbor list frequency is not the same as the exchange step frequency. This is as it should be.
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- Oct 16, 2013
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Gareth Tribello authored
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- Oct 15, 2013
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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
MultiColvarFunction allows you to calculate thing like the average coordination number for the atoms an sphere centred on a particular atom. If crystallization is installed you can also use it to calculate things like the local q4 parameter.
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Gareth Tribello authored
Neighbor list in multicolvar now has three input parameters TOL - all values less than this are ignored NL_TOL - all values less than this are ignored until next neighbor list time NL_STRIDE - frequency with which to update neighbor list Neighbor list has been tested for DISTANCES and ANGLES. Still needs more testing
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Giovanni Bussi authored
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Giovanni Bussi authored
Closes #14
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
The interface to set replica communicator from fortran was missing.
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Giovanni Bussi authored
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- Oct 14, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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Gareth Tribello authored
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Gareth Tribello authored
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- Oct 12, 2013
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Carlo Camilloni authored
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- Oct 09, 2013
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Giovanni Bussi authored
I set it to 2 instead of 2.0, so that it will not be necessary to update it
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Carlo Camilloni authored
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Giovanni Bussi authored
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Giovanni Bussi authored
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Giovanni Bussi authored
gro and xyz files can be written with a requested precision. Notice that gro files produced in this way do not satisfy the official documentation of gro format, but still work with e.g. vmd, gromacs, and plumed driver Closes #36
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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 just prints a meaningful error.
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- Oct 08, 2013
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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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- Oct 04, 2013
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Giovanni Bussi authored
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- Oct 01, 2013
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Giovanni Bussi authored
This will simplify merging between branches with changes in the gromacs patch
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Giovanni Bussi authored
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- Sep 27, 2013
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Giovanni Bussi authored
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Carlo Camilloni authored
file the residues they use.
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Giovanni Bussi authored
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- Sep 26, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
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- Sep 25, 2013
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Giovanni Bussi authored
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Giovanni Bussi authored
I added a new mode to store patches. If one saves them with --save-originals (instead of -s) what happens is that /patches/codename.diff will be a directory. Instead of storing diff files there, we will store original/modified pairs. When patching, if a directory is found in /patches/codename.diff the diff are computed and then reapplied on the actual files. The only change is that the diff is not stored but re-computed on-the-fly. This has a completely equivalent effect of the original way. E.g., one can patch two slightly different versions of an MD code with the same patch. However, it has the advantage that stored files are more friendly. E.g., one could directly edit them. Also the git-merge of two different patches should work better now.
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