Pallavi-Banerjee21 votca issues

Pallavi-Banerjee21 / votca

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Rework exclusion scheme

#165 GoogleCodeExporter closed 8 years ago
1
Simulation package-specific user scripts are not loaded

#164 GoogleCodeExporter closed 8 years ago
3
add nrexcl to mapping file.

#163 GoogleCodeExporter opened 8 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 8 years ago
4
csg_stat - missing exclusions in polyaromatic rings (& branched polymers?)

#161 GoogleCodeExporter closed 8 years ago
11
Install VOTCA on Ubuntu

#160 GoogleCodeExporter closed 8 years ago
3
drop support for gromacs-4.0

#159 GoogleCodeExporter opened 8 years ago
0
clean up csg-tutorials

#158 GoogleCodeExporter opened 8 years ago
0
relative entropy: add reweighting based update of parameters

#157 GoogleCodeExporter opened 8 years ago
0
functions_dlpoly.sh has to properly check for dlpoly checkpoints and simulation finish

#156 GoogleCodeExporter closed 8 years ago
12
csg_boltzmann: has gromacs units hard-codes

#155 GoogleCodeExporter opened 8 years ago
0
csg_map: map velocities if available

#154 GoogleCodeExporter closed 8 years ago
1
spce/ibi_dlpoly tutorial segfaults with new dlpoly readers

#153 GoogleCodeExporter closed 8 years ago
7
Incorrect box info after mapping a Gromacs dodecahedron box

#152 GoogleCodeExporter closed 8 years ago
10
add support for dcd trajectories

#151 GoogleCodeExporter opened 8 years ago
1
dlpoly reader remove fortran layer

#150 GoogleCodeExporter closed 8 years ago
2
dlpoly topology reader (c++ part) uses hard-coded fortran function name

#149 GoogleCodeExporter closed 8 years ago
3
pressure correction with relative entropy

#148 GoogleCodeExporter opened 8 years ago
3
dlpoly topology reader (c++ part) does read bonds, angle and exclusion

#147 GoogleCodeExporter closed 8 years ago
7
(Convert)ToVector after getline fails for files with windows line ending

#146 GoogleCodeExporter closed 8 years ago
7
dlpoly topology reader (c++ part) reports wrong atom types

#145 GoogleCodeExporter closed 8 years ago
6
dlpoly topology reader (c++ part) only looks for files in current working directory

#144 GoogleCodeExporter closed 8 years ago
6
files in src/libcsg/modules/io/dlpoly have missing license header

#143 GoogleCodeExporter closed 8 years ago
8
dlpoly topology reader (c++ part) does not set residue names correctly

#142 GoogleCodeExporter closed 8 years ago
5
dlpoly topology reader (c++ part) does not set boundary conditions

#141 GoogleCodeExporter closed 8 years ago
8
csg_boltzmann calculates the wrong angle potential for theta=pi

#140 GoogleCodeExporter closed 8 years ago
7
dlpoly topology reader reports the wrong molecule number

#139 GoogleCodeExporter closed 8 years ago
10
csg_stat: normalization of non-bonded interactions differs from g_rdf

#138 GoogleCodeExporter closed 8 years ago
1
pdb(topology/trajectory)reader should not be based on libgmx

#137 GoogleCodeExporter closed 8 years ago
12
Topology::RenameBeadType should use wildcmp

#136 GoogleCodeExporter closed 8 years ago
3
gro topology reader could read box size

#135 GoogleCodeExporter closed 8 years ago
1
csg_stat: normalization of bonded interactions

#134 GoogleCodeExporter opened 8 years ago
2
build.sh doesn't correctly pass space-containing arguments to cmake

#133 GoogleCodeExporter closed 8 years ago
2
votca interface with espresso

#132 GoogleCodeExporter closed 8 years ago
1
votca-tools-1.2.3 fails to build with dev-libs/boost-1.53.0

#131 GoogleCodeExporter closed 8 years ago
2
votca-csg tutorial error

#130 GoogleCodeExporter closed 8 years ago
6
convergency for tf

#129 GoogleCodeExporter opened 8 years ago
1
parsexml.cc: clang++ warning

#128 GoogleCodeExporter closed 8 years ago
1
Code review request

#127 GoogleCodeExporter closed 8 years ago
1
csg_calc: does not work with mawk

#126 GoogleCodeExporter closed 8 years ago
1
Check validity of box matrix

#125 GoogleCodeExporter opened 8 years ago
1
Removal of bundled boost

#124 GoogleCodeExporter closed 8 years ago
2
CMAKE fails if text2tags is installed

#123 GoogleCodeExporter closed 8 years ago
2
cmake: Install FindVOTCA*.cmake

#122 GoogleCodeExporter closed 8 years ago
2
csg_property: only second option is printed if path != .

#121 GoogleCodeExporter opened 8 years ago
1
csg_inverse: put output of gromacs tools into a separate log file

#120 GoogleCodeExporter closed 8 years ago
2
Code review request

#119 GoogleCodeExporter closed 8 years ago
1
sed call in do_extern (functions_common.sh) does not expect a script with arguments

#118 GoogleCodeExporter closed 8 years ago
1
Code review request

#117 GoogleCodeExporter closed 8 years ago
1
Improvments from the cecam tutorial

#116 GoogleCodeExporter closed 8 years ago
3