TEMP from CORREL in CHARMM
Dear CHARMM users,
Could you please help me to find answers for some of the following
questions related to the TEMP routine in CORREL module of CHARMM?
1) Should I use coordinate trajectories (IUNCRD files from Dynamics
routine) or velocity files (IUNVEL files from Dynamics routine) to
determine temperature with CORREL?
2) If I should use velocity files, does the temperature determined by
CORREL with coordinate trajectories have any meaning?
3) If I should use velocity files, is there a procedure in CHARMM to
convert coordinate trajectories into velocity files?
4) Are there other ways to determine temperature / kinetic energy of a
part of your system (not the whole system) from an already collected
Department of Biochemistry
University of Missouri-Columbia
117 Schweitzer Hall
Columbia, MO 65211
email: mberjans %-% at %-% coin.org