BMP (LBPA) topologies, parameters, configurations, and related scripts

<p>Contents:</p> <p>000README</p> <p>PDB files for LBPA configurations:<br> 2-2R-RLBPA.pdb<br> 2-2R-SLBPA.pdb<br> 2-2S-SLBPA.pdb</p> <p>3-3R-RLBPA.pdb<br> 3-3R-SLBPA.pdb<br> 3-3S-SLBPA.pdb</p> <p>Python script to check and convert R/S handedness:<br> check_chirals.py</p> <p>Slipids topologies:<br> Slipids_2-2LBPA.itp<br> Slipids_3-3LBPA.itp</p> <p>Charmm36 topologies:<br> top_all36_2-2LBPA.rtf<br> top_all36_3-3LBPA.rtf</p> <p>Notes:<br> 1) All bonded terms are already included in Slipids and the charges are calculated based on the protocol used in Slipid parametrization<br> See the comments in the itp files.</p> <p>2) One has to change the molecule name if one wants to simulate a mixture of 3-3 and 2-2 isomers.</p>