[gmx-users] frozen atoms
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.
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