Simulation trajectories for the article "Simulated Solute Tempering 2"

<p>Simulation trajectories for the article "Simulated Solute Tempering 2".</p> <p>For each set of simulation is provided:</p> <ul> <li>One .pdb file of the system without solvant and hydrogen atoms coordinates.</li> <li>Trajectorie files in .xtc format without solvant and hydrogen atoms coordinates for each of the 4 replicas.</li> <li>DataFrame files in .csv format containing: <ul> <li>Aim Temp (K)</li> <li>E solute scaled (kJ/mole)</li> <li>E solute not scaled (kJ/mole)</li> <li>E solvent (kJ/mole)</li> <li>E solvent-solute (kJ/mole)</li> <li>Step</li> <li>Potential Energy (kJ/mole)</li> <li>Total Energy (kJ/mole)</li> <li>Temperature (K)</li> <li>Speed (ns/day)</li> <li>Time(&micro;s)</li> <li>lambda</li> </ul> </li> </ul> <p>List of files:</p> <pre><code>. ├── CLN025 │ ├── SST2 │ │ ├── CLN025_SST2_F_1.csv │ │ ├── CLN025_SST2_F_1.pdb │ │ ├── CLN025_SST2_F_1.xtc │ │ ├── CLN025_SST2_F_2.csv │ │ ├── CLN025_SST2_F_2.xtc │ │ ├── CLN025_SST2_F_3.csv │ │ ├── CLN025_SST2_F_3.xtc │ │ ├── CLN025_SST2_F_4.csv │ │ ├── CLN025_SST2_F_4.xtc │ │ ├── CLN025_SST2_F_6_rungs_1.csv │ │ ├── CLN025_SST2_F_6_rungs_1.xtc │ │ ├── CLN025_SST2_F_6_rungs_2.csv │ │ ├── CLN025_SST2_F_6_rungs_2.xtc │ │ ├── CLN025_SST2_F_6_rungs_3.csv │ │ ├── CLN025_SST2_F_6_rungs_3.xtc │ │ ├── CLN025_SST2_F_6_rungs_4.csv │ │ ├── CLN025_SST2_F_6_rungs_4.xtc │ │ ├── CLN025_SST2_F_6_rungs.pdb │ │ ├── CLN025_SST2_F_Tref_350_1.csv │ │ ├── CLN025_SST2_F_Tref_350_1.pdb │ │ ├── CLN025_SST2_F_Tref_350_1.xtc │ │ ├── CLN025_SST2_F_Tref_350_2.csv │ │ ├── CLN025_SST2_F_Tref_350_2.xtc │ │ ├── CLN025_SST2_F_Tref_350_3.csv │ │ ├── CLN025_SST2_F_Tref_350_3.xtc │ │ ├── CLN025_SST2_F_Tref_350_4.csv │ │ ├── CLN025_SST2_F_Tref_350_4.xtc │ │ ├── CLN025_SST2_U_1.csv │ │ ├── CLN025_SST2_U_1.pdb │ │ ├── CLN025_SST2_U_1.xtc │ │ ├── CLN025_SST2_U_2.csv │ │ ├── CLN025_SST2_U_2.xtc │ │ ├── CLN025_SST2_U_3.csv │ │ ├── CLN025_SST2_U_3.xtc │ │ ├── CLN025_SST2_U_4.csv │ │ └── CLN025_SST2_U_4.xtc │ └── ST │ ├── CLN025_ST_F_1.csv │ ├── CLN025_ST_F_1.xtc │ ├── CLN025_ST_F_2.csv │ ├── CLN025_ST_F_2.xtc │ ├── CLN025_ST_F_3.csv │ ├── CLN025_ST_F_3.xtc │ ├── CLN025_ST_F_4.csv │ ├── CLN025_ST_F_4.xtc │ ├── CLN025_ST_F.pdb │ ├── CLN025_ST_U_1.csv │ ├── CLN025_ST_U_1.xtc │ ├── CLN025_ST_U_2.csv │ ├── CLN025_ST_U_2.xtc │ ├── CLN025_ST_U_3.csv │ ├── CLN025_ST_U_3.xtc │ ├── CLN025_ST_U_4.csv │ ├── CLN025_ST_U_4.xtc │ └── CLN025_ST_U.pdb ├── PNGase_p97 │ ├── PNGase_p97_F_1.csv │ ├── PNGase_p97_F_1.xtc │ ├── PNGase_p97_F_2.csv │ ├── PNGase_p97_F_2.xtc │ ├── PNGase_p97_F_3.csv │ ├── PNGase_p97_F_3.xtc │ ├── PNGase_p97_F_4.csv │ ├── PNGase_p97_F_4.xtc │ ├── PNGase_p97_F.pdb │ ├── PNGase_p97_U_1.csv │ ├── PNGase_p97_U_1.xtc │ ├── PNGase_p97_U_2.csv │ ├── PNGase_p97_U_2.xtc │ ├── PNGase_p97_U_3.csv │ ├── PNGase_p97_U_3.xtc │ ├── PNGase_p97_U_4.csv │ ├── PNGase_p97_U_4.xtc │ └── PNGase_p97_U.pdb └── TrpCage ├── SST2 │ ├── TrpCage_SST2_F_1.csv │ ├── TrpCage_SST2_F_1.pdb │ ├── TrpCage_SST2_F_1.xtc │ ├── TrpCage_SST2_F_2.csv │ ├── TrpCage_SST2_F_2.xtc │ ├── TrpCage_SST2_F_3.csv │ ├── TrpCage_SST2_F_3.xtc │ ├── TrpCage_SST2_F_4.csv │ ├── TrpCage_SST2_F_4.xtc │ ├── TrpCage_SST2_F_Tref_350_1.csv │ ├── TrpCage_SST2_F_Tref_350_1.pdb │ ├── TrpCage_SST2_F_Tref_350_1.xtc │ ├── TrpCage_SST2_F_Tref_350_2.csv │ ├── TrpCage_SST2_F_Tref_350_2.xtc │ ├── TrpCage_SST2_F_Tref_350_3.csv │ ├── TrpCage_SST2_F_Tref_350_3.xtc │ ├── TrpCage_SST2_F_Tref_350_4.csv │ ├── TrpCage_SST2_F_Tref_350_4.xtc │ ├── TrpCage_SST2_U_1.csv │ ├── TrpCage_SST2_U_1.pdb │ ├── TrpCage_SST2_U_1.xtc │ ├── TrpCage_SST2_U_2.csv │ ├── TrpCage_SST2_U_2.xtc │ ├── TrpCage_SST2_U_3.csv │ ├── TrpCage_SST2_U_3.xtc │ ├── TrpCage_SST2_U_4.csv │ └── TrpCage_SST2_U_4.xtc └── ST ├── TrpCage_ST_F_1.csv ├── TrpCage_ST_F_1.xtc ├── TrpCage_ST_F_2.csv ├── TrpCage_ST_F_2.xtc ├── TrpCage_ST_F_3.csv ├── TrpCage_ST_F_3.xtc ├── TrpCage_ST_F_4.csv ├── TrpCage_ST_F_4.xtc ├── TrpCage_ST_F.pdb ├── TrpCage_ST_U_1.csv ├── TrpCage_ST_U_1.xtc ├── TrpCage_ST_U_2.csv ├── TrpCage_ST_U_2.xtc ├── TrpCage_ST_U_3.csv ├── TrpCage_ST_U_3.xtc ├── TrpCage_ST_U_4.csv ├── TrpCage_ST_U_4.xtc └── TrpCage_ST_U.pdb</code></pre>