Structural basis of actin monomer re-charging by cyclase-associated protein

1) table_of_simulations.pdf:  table of simulations

2) toppar_HIC.str: methylhistidine (HIC) topologies and parameters

     -prepared based on analogy

     -to be used with top_all36_prot.rtf and par_all36_prot.prm

3) simulation_archive.tar.gz

    The Contents:

1_ADP-Actin--CARP, 2_ADP-Actin--CAP1, 3_ATP-Actin--WH2, 4_ADP-Actin
All systems presented in the paper; see table_of_simulations.pdf
Each directory contains
000README  gromacs_topologies  gromacs_tpr_files  index.ndx  processed_trajectories  prod.mdp  systems_at_t=0

*** The rosetta models for WH2 domain and the proline-rich loop that connects it to the CARP domain can be found in  2_ADP-Actin--CAP1/rosetta_models

_Topologies:
    toppar_c36_jul16:
        The charmm force field version used to generate topologies before conversion to gromacs; see 000README in the systems directory
   
    ***toppar_c36_jul16/toppar_HIC.str: The topology and parameters for methylated histidine used in the simulations.

    gromacs_topologies:
    Contains all itp files (converted from  psf file using PyTopol's psf2top utility) and parameters.
    Note that relevant files can also be found in directories corresponding to each system ( 1_ADP-Actin--CARP  2_ADP-Actin--CAP1  3_ATP-Actin--WH2  4_ADP-Actin)