[gmx-users] (no subject)

saranya saranyahoney17 at gmail.com
Wed Mar 27 19:50:09 CET 2019

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


*Saranya Vasudevan,*

*Research Scholar,*

*Molecular Quantum Mechanics Laboratory,*

*Department of Physics,*

*Bharathiar University,*


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