[gmx-users] frozen atoms

Valentin Gogonea v.gogonea at csuohio.edu
Fri Jun 21 21:11:00 CEST 2002

Dear gromacs users,

In the manual is written that the positions of frozen atoms are not 
updated. Does this mean that gromacs still assigns velocities to frozen 
atoms, calculate new positions but ignore them? Does this happen when 
the atoms are included into an energy exclusion group?

Does it make sense to couple to the thermal bath a frozen group? If yes 
what will be the coupling temperature? 0K or 300K?

Does anybody have experience in doing simulations on systems which 
include frozen groups. I will really appreciate some insight into this 
topic. Where should I look for more information.

Thank you,


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