Mukesh Kumar

Hello My name is Mukesh I have been trying to simulate CO2 in silica(SiO2) slit pore as per the example in towhee. However, I was unable to understand the H-matrix and initial lattice concept particularly for slit pore. The output pdb file looks some thing like this image.png (attached) From the pdb file I could see the that most of the CO2 molecules are out of the slit pore . I acually want the whole CO2 molecules to be inside slit pore. Could you please help me in resolving this issue. Sincerely,...