From: Subramanian Vaitheeswaran (vaithee_at_umd.edu)
Date: Mon Oct 01 2007 - 08:45:12 CDT
Dear NAMD developers,
I am using the ABF module of NAMD to calculate potentials of mean force and interaction free energies. Can any one tell me what the parameters temp, writeFxiFreq and df mean? The User Guide does not say anything about these.
I don't define these quantities in my input file, but the log file has:
TCL: ABF> temp : 300.0 [default]
TCL: ABF> writeFxiFreq : 0 [default]
TCL: ABF> df : 1.0 [default]
Seems like "temp" may be a temperature, but this is set to 328 and the log file does say:
Info: LANGEVIN TEMPERATURE 328
So, what is "temp" in the context of ABF?
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