your minimization). Press on Charges, Method, Current Forcefield, press Apply and then OK (this step allows you to assig

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Your Minimization Press On Charges Method Current Forcefield Press Apply And Then Ok This Step Allows You To Assig 1 (99.44 KiB) Viewed 13 times

your minimization). Press on Charges, Method, Current Forcefield, press Apply and then OK (this step allows you to assign partial charges for each atoms for electrostatic interactions), Gradient, change default 0.1 to 0.05, and then press OK. Gradient is the parameter to tell the computer when to stop, i.e., when a minimum is located. The minimization will be done instantly due to the small size of these molecules. Click on SVL button located in the upper right hand corner to open SVL command window, write down the potential energy (E, the first number, in kcal/mol, of the last row) for the anti-butane. VOPIC P 36 Den Turbent O the C cat Oss Finan Charges 0. The ba Constrate Fed CH B Langh Godest 0.0 ACE Datace re 2. Setup of Energy Minimization. Question 2: Write down the potential energy for anti-butane: 1.4.2 Save molecule as: File | Save, enter the name of anti_butane.moe, and save. 1.4.3. Now we move on to obtain potential energies for the gauche conformation (60°). 1.4.3.1 To change conformation to from currently 180° to 60°, press down Shift key, select (by pressing down the left button of your mouse) from one end carbon to the other end, i.e., C1-C2-C3- C4, in the box of Dihedral at the bottom of the MOE interface, enter 60°, press on Apply. Then press left button to anywhere else to get out of the selection mode. Rotate it till you see Norman Project of gauche-butane, draw a Newman Projection of gauche-butane on your report paper. kcal/mol. (0.5 pt) Fi gu 1.4.3.2 To obtain energy for this gauche conformation, click Computer | Energy Minimize. Follow the same procedure as in Fig. 2 when you obtained anti-butane energy (i.e., press Forcefield, click on Fix Charges; press Apply and press OK; change Gradient to 0.05) and press OK. Write down the first energy number for gauche-butane. Save your minimized molecule as gauche_butane.moe. Question 3: Write down the energy of gauche (60°) butane: kcal/mol. (0.5 pt)