Simulation trajectories for the article "Simulated Solute Tempering 2"

Simulation trajectories for the article "Simulated Solute Tempering 2".

For each set of simulation is provided:

One .pdb file of the system without solvant and hydrogen atoms coordinates.

Trajectorie files in .xtc format without solvant and hydrogen atoms coordinates for each of the 4 replicas.

DataFrame files in .csv format containing:

Aim Temp (K)

E solute scaled (kJ/mole)

E solute not scaled (kJ/mole)

E solvent (kJ/mole)

E solvent-solute (kJ/mole)

Step

Potential Energy (kJ/mole)

Total Energy (kJ/mole)

Temperature (K)

Speed (ns/day)

Time(µs)

lambda

List of files:

.
├── 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