[gmx-users] linear molecules

nadia teresa de la cruz canul perez ntcp8 at hotmail.com
Thu Aug 5 17:33:39 CEST 2010


I want to simulate a system of linear molecules like CO2 with periodic boundary conditions. I think this can be done with the
virtual sites algorithm. I have started with GROMACS today. Do you have some sample scripts for linear molecules which use
the virtual site algorithm which could help me? I have  read that I need topology files but I dont know how to generate them for virtual sites. 

Thanks in advance.
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