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Add the logo and the reference to the tacoxDNA paper to the README
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lorenzo-rovigatti committed Jul 19, 2019
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12 changes: 8 additions & 4 deletions README.md
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# tacoxDNA
# tacox<img src="logo.png" width="35">NA

tacoxDNA (Tools and Converters for oxDNA) is a collection of tools initially developed to help [oxDNA](http://dna.physics.ox.ac.uk/) users. However, it will soon be expanded so as to support additional models. The sections that follow introduce the tools and their usage.
tacoxDNA (Tools and Converters for oxDNA) is a collection of tools initially developed to help [oxDNA](http://dna.physics.ox.ac.uk/) users. However, it will soon be expanded so as to support additional models. If you use tacoxDNA, please consider citing the following article:

A. Suma, E. Poppleton, M. Matthies, P. Šulc, F. Romano, A. A. Louis, J. P. K. Doye, C. Micheletti and L. Rovigatti, ["TacoxDNA: A user‐friendly web server for simulations of complex DNA structures, from single strands to origami"](https://doi.org/10.1002/jcc.26029), *J. Comput. Chem.* (2019)

The sections that follow introduce the tools and their usage.

* [Generator for twisted and knotted configurations](#generator-for-twisted-and-knotted-configurations)
* [oxDNA-to-LAMMPS converter](#oxdna-to-lammps-converter)
Expand Down Expand Up @@ -168,9 +172,9 @@ The `Tiamat_oxDNA.py` script converts [Tiamat](http://yanlab.asu.edu/Resources.h
* `-m\--molecule=[DNA|RNA]`
the type of molecule contained in the input file (defaults to DNA)
* `-t\--tiamat-version=[1|2]`
the Tiamat version the input file was generated with. If you are not sure, it's probably 1, the default value
the Tiamat version the input file was generated with. If you are not sure, it's probably 2, the default value
* `-d\--default-base=[A|C|G|T|R|integer]`
some of the bases generated by Tiamat has no associated type. By default, these bases are assigned a random type (either A, C, G or T). By setting this option the user can assign to these bases the same type. Since oxDNA can also use integer numbers as types, these are also supported here
some of the bases generated by Tiamat have no associated type. By default, these bases are assigned a random type (either A, C, G or T). By setting this option the user can assign to these bases the same type. Since oxDNA can also use integer numbers as types, these are also supported here
* `-f\--print-force-file`
also print a file containing the specifics for a oxDNA-compatible set of external forces that may be useful to relax the system

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4 changes: 2 additions & 2 deletions src/Tiamat_oxDNA.py
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Expand Up @@ -315,7 +315,7 @@ def print_usage():
print >> sys.stderr, "\t[-t\--tiamat-version=1|2]"
print >> sys.stderr, "\t[-t\--default-base=A|C|G|T|R|i (R = random, i = any integer)]"
print >> sys.stderr, "\t[-f\--print-force-file]\n"
print >> sys.stderr, "\tThe defaults options are --molecule=DNA, --tiamat-version=1, --default-base=R"
print >> sys.stderr, "\tThe defaults options are --molecule=DNA, --tiamat-version=2, --default-base=R"
exit(1)


Expand All @@ -332,7 +332,7 @@ def parse_options():
"print_force_file" : False
}

tiamat_version = 1
tiamat_version = 2
try:
import getopt
args, positional_args = getopt.gnu_getopt(sys.argv[1:], shortArgs, longArgs)
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