Gaussian input files for calculations on model compound B and the full
drug molecule


!inputs to do geometry optimization and frequency calculation
!full drug compound
!
drug_1_opt_freq_mp2.com

!model compound B
!
model_b_opt_freq_mp2.com
model_b_opt_freq_mp2_2.com
model_b_opt_freq_mp2_3.com
model_b_opt_freq_mp2_4.com

!inputs to calculate interaction of model compound B with water
m1_water_1.com
m1_water_2.com
m1_water_3.com
m1_water_4.com

subdirectory: surfaces: inputs to calculate energy surfaces. see
00readme in that directory