scripts provided by Prof. Alex MacKerell Jr.  Further explanations are given in the inputs.

1. Minimize imidazole and do structural analysis, including statistical
    analysis of differences with respect to target data.

imid_min.inp

top_all22_model.inp
par_all22_prot.inp
imid_1.geom

2.  Minimize imidazole and do vibrational analysis using MOLVIB to
    determine the potential energy distribution

imid_vib.inp
 
 

3. MOLVIB analysis of Gaussian frequency calculation

imid_gaussian_vib.inp

            imid_freq_hf631gs.sec

etoh_gaussian_vib.inp

            etoh_g92.sec

molvib_ex_gua.inp
 

4. 4-ethylimidazole Ca-Cb-Cg-Nd1 torsional potential energy surface

imid_ethyl_surf.inp

            imid_ethyl_1_surf.map
            imid_ethyl_1_surf.ang

imid_ethyl_surf_opt.inp

            imid_ethyl_opt_surf.map
            imid_ethyl_opt_surf.ang

5.  Minimize imidazole, calculate dipole and minimum interaction energies
and distances between imidazole and water in various orientations.
Statistical analysis of difference with respect to ab initio target
data is performed.

imid_wat.inp

            imid_1_wat.ene
            imid_wat_he1.pdb
            imid_wat_hd1.pdb
            imid_wat_hg.pdb
            imid_wat_hd2.pdb
            imid_wat_ne2.pdb
 
 

6. Generation and setup of crystal calculations for imidazole (with
    analysis example), l-histidine and acetyl-histidine.

imi20_xtal_uc.inp

            imi20_xtal_uc_1_kappa.ene

imi20_xtal_uc_ana.inp

l_his_xtal_uc.inp

            l_his_xtal_uc_1_kappa.ene

ace_hisp_xtal_uc.inp

            ace_hisp_xtal_uc_1_kappa.ene