title: (TM3_D2A-CIS) Simulation POPC_512_TM3_D2A_10_5up_5down_NaCl_150mM_310K membrane (rep1)
author: Hector Martinez-Seara
description: Title: (TM3_D2A-CIS) Simulation POPC_512_TM3_D2A_10_5up_5down_NaCl_150mM_310K membrane (rep1) Description: Simulation of a POPC membrane containing ten LAPTM4B-TM3_D2A peptides using charmm36 at 310K. (TM3_D2A peptides have cis peptides bonds by mistake) MD engine: gromacs 2016.1 Force field: charmm36 Temperature: 310K Simulation time: 1000ns Saving frequency: 100ps Molecular content: TM3_D2A           10 POPC                512 SOL               20470 NA                       55 CL                       55 Other information:   * Membrane containing LAPTM4B TM3 peptides.   * The peptide presents the D202A mutation.   * 5 peptides pointing up/ 5 peptides pointing down.   - Problems   * By mistake some peptides bonds in TM3 are in CIS configuration