Bmp (Lbpa) Topologies, Parameters, Configurations, And Related Scripts

Contents: 000README PDB files for LBPA configurations:<br> 2-2R-RLBPA.pdb<br> 2-2R-SLBPA.pdb<br> 2-2S-SLBPA.pdb 3-3R-RLBPA.pdb<br> 3-3R-SLBPA.pdb<br> 3-3S-SLBPA.pdb Python script to check and convert R/S handedness:<br> check_chirals.py Slipids topologies:<br> Slipids_2-2LBPA.itp<br> Slipids_3-3LBPA.itp Charmm36 topologies:<br> top_all36_2-2LBPA.rtf<br> top_all36_3-3LBPA.rtf 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. 2) One has to change the molecule name if one wants to simulate a mixture of 3-3 and 2-2 isomers.