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vaidyanathanms
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votca
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Rework exclusion scheme
#165
GoogleCodeExporter
closed
9 years ago
1
Simulation package-specific user scripts are not loaded
#164
GoogleCodeExporter
closed
9 years ago
3
add nrexcl to mapping file.
#163
GoogleCodeExporter
opened
9 years ago
8
csg_map - all molecules share the same name in frames extracted from .trr or .xtc with --no-map option
#162
GoogleCodeExporter
closed
9 years ago
4
csg_stat - missing exclusions in polyaromatic rings (& branched polymers?)
#161
GoogleCodeExporter
closed
9 years ago
11
Install VOTCA on Ubuntu
#160
GoogleCodeExporter
closed
9 years ago
3
drop support for gromacs-4.0
#159
GoogleCodeExporter
opened
9 years ago
0
clean up csg-tutorials
#158
GoogleCodeExporter
opened
9 years ago
0
relative entropy: add reweighting based update of parameters
#157
GoogleCodeExporter
opened
9 years ago
0
functions_dlpoly.sh has to properly check for dlpoly checkpoints and simulation finish
#156
GoogleCodeExporter
closed
9 years ago
12
csg_boltzmann: has gromacs units hard-codes
#155
GoogleCodeExporter
opened
9 years ago
0
csg_map: map velocities if available
#154
GoogleCodeExporter
opened
9 years ago
0
spce/ibi_dlpoly tutorial segfaults with new dlpoly readers
#153
GoogleCodeExporter
closed
9 years ago
7
Incorrect box info after mapping a Gromacs dodecahedron box
#152
GoogleCodeExporter
closed
9 years ago
9
add support for dcd trajectories
#151
GoogleCodeExporter
opened
9 years ago
1
dlpoly reader remove fortran layer
#150
GoogleCodeExporter
closed
9 years ago
2
dlpoly topology reader (c++ part) uses hard-coded fortran function name
#149
GoogleCodeExporter
closed
9 years ago
3
pressure correction with relative entropy
#148
GoogleCodeExporter
opened
9 years ago
3
dlpoly topology reader (c++ part) does read bonds, angle and exclusion
#147
GoogleCodeExporter
closed
9 years ago
7
(Convert)ToVector after getline fails for files with windows line ending
#146
GoogleCodeExporter
closed
9 years ago
7
dlpoly topology reader (c++ part) reports wrong atom types
#145
GoogleCodeExporter
closed
9 years ago
6
dlpoly topology reader (c++ part) only looks for files in current working directory
#144
GoogleCodeExporter
closed
9 years ago
6
files in src/libcsg/modules/io/dlpoly have missing license header
#143
GoogleCodeExporter
closed
9 years ago
8
dlpoly topology reader (c++ part) does not set residue names correctly
#142
GoogleCodeExporter
closed
9 years ago
5
dlpoly topology reader (c++ part) does not set boundary conditions
#141
GoogleCodeExporter
closed
9 years ago
8
csg_boltzmann calculates the wrong angle potential for theta=pi
#140
GoogleCodeExporter
opened
9 years ago
6
dlpoly topology reader reports the wrong molecule number
#139
GoogleCodeExporter
closed
9 years ago
10
csg_stat: normalization of non-bonded interactions differs from g_rdf
#138
GoogleCodeExporter
closed
9 years ago
1
pdb(topology/trajectory)reader should not be based on libgmx
#137
GoogleCodeExporter
opened
9 years ago
11
Topology::RenameBeadType should use wildcmp
#136
GoogleCodeExporter
closed
9 years ago
3
gro topology reader could read box size
#135
GoogleCodeExporter
closed
9 years ago
1
csg_stat: normalization of bonded interactions
#134
GoogleCodeExporter
opened
9 years ago
1
build.sh doesn't correctly pass space-containing arguments to cmake
#133
GoogleCodeExporter
closed
9 years ago
2
votca interface with espresso
#132
GoogleCodeExporter
closed
9 years ago
1
votca-tools-1.2.3 fails to build with dev-libs/boost-1.53.0
#131
GoogleCodeExporter
closed
9 years ago
2
votca-csg tutorial error
#130
GoogleCodeExporter
closed
9 years ago
6
convergency for tf
#129
GoogleCodeExporter
opened
9 years ago
0
parsexml.cc: clang++ warning
#128
GoogleCodeExporter
opened
9 years ago
0
Code review request
#127
GoogleCodeExporter
closed
9 years ago
1
csg_calc: does not work with mawk
#126
GoogleCodeExporter
closed
9 years ago
1
Check validity of box matrix
#125
GoogleCodeExporter
opened
9 years ago
0
Removal of bundled boost
#124
GoogleCodeExporter
closed
9 years ago
2
CMAKE fails if text2tags is installed
#123
GoogleCodeExporter
closed
9 years ago
2
cmake: Install FindVOTCA*.cmake
#122
GoogleCodeExporter
opened
9 years ago
1
csg_property: only second option is printed if path != .
#121
GoogleCodeExporter
opened
9 years ago
0
csg_inverse: put output of gromacs tools into a separate log file
#120
GoogleCodeExporter
closed
9 years ago
2
Code review request
#119
GoogleCodeExporter
closed
9 years ago
1
sed call in do_extern (functions_common.sh) does not expect a script with arguments
#118
GoogleCodeExporter
closed
9 years ago
1
Code review request
#117
GoogleCodeExporter
closed
9 years ago
1
Improvments from the cecam tutorial
#116
GoogleCodeExporter
closed
9 years ago
3
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