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
 coordinate trajectory?
 Thank you,
 Mark Berjanskii
 Department of Biochemistry
 University of Missouri-Columbia
 117 Schweitzer Hall
 Columbia, MO 65211
 email: mberjans %-% at %-% coin.org