Datasets for the Tiwary Lab contribution to the NIST JARVIS database

ala2.zip:

• test -- Alanine dipeptide in vacuum, simulated using GROMACS 2020.2 at 450 K using the amber99sb-ildn force field for 1 microsecond, unbiased
• ref -- Alanine dipeptide in vacuum, simulated using GROMACS 5.0 at 450 K using the amber03 force field for 800 ns, unbiased

ala3.zip:

• test -- Alanine tetrapeptide in vacuum, simulated using GROMACS 2021.4 at 400 K using the amber99sb-ildn force field, three 1 microscond replicates, unbiased
• ref -- Alanine tetrapeptide in vacuum, simulated using GROMACS 5.0.4 at 400 K using the amber99sb-ildn force field for 1 microsecond, unbiased (trajectory data not included)

aib9.zip:

• test -- Alpha-aminoisobutyric acid-9 solvated in TIP3P, simulated using GROMACS 2018.8 at 500 K using the CHARMM36m force field for 200 ns, unbiased
• ref -- Alpha-aminoisobutyric acid-9 solvated in TIP3P, simulated using GROMACS 2018.8 at 400 K using the CHARMM36m force field for 714 ns, biased using well-tempered metadynamics as described in https://pubs.acs.org/doi/10.1021/acs.jctc.2c00058 (trajectory data not included)