Polymerize Atomistic P3HT

Script to generate topology and geometry files of arbitrarily long P3HT chains (note only that the number of monomers in the chain <b>must</b> be a multiple of 2). The output files are in GROMACS format (itp and gro for the topology and geometry, respectively).<br><br>The standard version of the script works on Linux. There is also a version which runs on macOS.<br><br>Use:<br>unzip PolyP3HT.zip<br>./PolyP3HT.sh 12<br><br>where 12 is the desired number of monomers.<br>Make sure the files <i>shift-resnr.py</i>, <i>residuetypes.dat</i>, <i>p3ht_dimer_repeat_unit_50atoms.gro</i>, <i>header</i>, and <i>top2itp.sh</i> are in the folder where the script is being executed along with the directory <b>p3ht_gromos_v_2017RA-JACS.ff/ </b>which contains the force field. The force field is the one published in Ref. [<i>J. Am. Chem. Soc.</i>, <b>2017</b>, 139 (10), pp 3697–3705].<br><br>For an example on how to employ the force field, see:<br>https://figshare.com/articles/P3HT_and_PCBM_atomistic_force_fields/5051593<br><br>There is also an <i>example-outcome.zip</i> archive where files which should be obtained in the case of a 4-mer and 14-mer if the script runs fine.<br>