[gmx-users] (no subject)

[saranya]

Hi users,

      I have simulated a protein with gas molecules (CO2,NO2 and SO2) for
100ns. I have followed the  protein ligand tutorial. I have applied
position constraints. After equilibrium the gas molecules are at the docked
position but at the 60ns simulation the gas molecules are far away from the
protein. I have applied pBC and sure this is not an visualisatuin error.
How can I rectify this, Kindly give your valuable suggestions in this
regard.



-- 

*Saranya Vasudevan,*

*Research Scholar,*

*Molecular Quantum Mechanics Laboratory,*

*Department of Physics,*

*Bharathiar University,*

*Coimbatore-46*