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Bibliographic Details
Main Authors:	Granja, Ana Clara, Chagas, Marcelo, Rocha, Willian, Aglas, Lorenz, Ferreira, Fatima, Valente, Ana Paula, Moraes, Adolfo
Format:	Recurso digital
Language:
Published:	Zenodo 2025
Online Access:	https://doi.org/10.5281/zenodo.14861195
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Table of Contents:

The zip files contain data related to individual molecular dynamics simulations. The contents of each archive are as follows: *archive*.pdb -> Initial Structure *archive*_solv.pdb -> Start Structure (Solvated)  *archive*.prmtop -> Initial Topology *archive*.inpcrd -> Initial Velocities *archive*.mdcrd -> Representative Trajectory File Min.in -> Input for First Minimization Min-II.in -> Input for Seccond Minimization stage1_heat_5_50K_for_10ps.in -> Input for Heating from 5K to 50K in 10 ps stage1.rst -> Restart Heating from 5K to 50K in 10 ps stage1.out -> Log for Heating from 5K to 50K in 10 ps stage1.mdcrd -> Trajectory of Heating from 5K to 50K in 10 ps stage1_equil_50K_for_100ps.in -> Equilibration in 50K for 100 ps stage2.rst -> Restart Equilibration in 50K for 100 ps stage2.out -> Log for Equilibration in 50K for 100 ps stage2.mdcrd -> Trajectory of Equilibration in 50K for 100 ps stage2_heat_50_100K_for_10ps.in -> Input for Heating from 50K to 100K in 10 ps stage3.rst -> Restart Heating from 50K to 100K in 10 ps stage3.out -> Log for Heating from 50K to 100K in 10 ps stage3.mdcrd -> Trajectory of Heating from 50K to 100K in 10 ps stage2_equil_100K_for_100ps.in -> Input for Equilibration in 100K for 100 ps stage4.rst -> Restart Equilibration in 100K for 100 ps stage4.out -> Log for Equilibration in 100K for 100 ps stage4.mdcrd -> Trajectory of Equilibration in 100K for 100 ps stage3_heat_100_150K_for_10ps.in -> Input for Heating from 100K to 150K in 10 ps stage5.rst -> Restart Heating from 50K to 100K in 10 ps stage5.out -> Log for Heating from 50K to 100K in 10 ps stage5.mdcrd -> Trajectory of Heating from 50K to 100K in 10 ps stage3_equil_150K_for_100ps.in -> Input for Equilibration in 150K for 100 ps stage6.rst -> Restart Equilibration in 150K for 100 ps stage6.out -> Log for Equilibration in 150K for 100 ps stage6.mdcrd -> Trajectory of Equilibration in 150K for 100 ps stage4_heat_150_200K_for_10ps.in -> Input for Heating from 150K to 200K in 10 ps stage7.rst -> Restart Heating from 150K to 200K in 10 ps stage7.out -> Log for Heating from 150K to 200K in 10 ps stage7.mdcrd -> Trajectory of Heating from 150K to 200K in 10 ps stage4_equil_200K_for_100ps.in -> Input for Equilibration in 200K for 100 ps stage8.rst -> Restart Equilibration in 200K for 100 ps stage8.out -> Log for Equilibration in 200K for 100 ps stage8.mdcrd -> Trajectory of Equilibration in 200K for 100 ps stage5_heat_200_250K_for_10ps.in -> Input for Heating from 200K to 250K in 10 ps stage9.rst -> Restart Heating from 200K to 250K in 10 ps stage9.out -> Log for Heating from 200K to 250K in 10 ps stage9.mdcrd -> Trajectory of Heating from 200K to 250K in 10 ps stage5_equil_250K_for_100ps.in -> Input for Equilibration in 250K for 100 ps stage10.rst -> Restart Equilibration in 250K for 100 ps stage10.out -> Log for Equilibration in 250K for 100 ps stage10.mdcrd -> Trajectory of Equilibration in 250K for 100 ps stage6_heat_250_300K_for_10ps.in -> Input for Heating from 250K to 300K in 10 ps stage11.rst -> Restart Heating from 250K to 300K in 10 ps stage11.out -> Log for Heating from 250K to 300K in 10 ps stage11.mdcrd -> Trajectory of Heating from 250K to 300K in 10 ps stage6_equil_300K_for_5000ps.in -> Input for Equilibration in 300K for 5000 ps stage12.rst -> Restart Equilibration in 300K for 5000 ps stage12.out -> Log for Equilibration in 300K for 5000 ps stage12.mdcrd -> Trajectory of Equilibration in 300K for 5000 ps Prod.in -> Input for Step for Production (2 ns)

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