Heating in NAMD

From: Babban Mia (babbanmia_at_gmail.com)
Date: Thu Aug 18 2011 - 10:13:08 CDT


I looked at the archives and tutorials and found two good ways to slowly
heat up a system in NAMD:

set freq 10
for {set i 0} {$i <= $temperature} {incr i} {
langevinTemp $i
reinitvels $i
run $freq


reassignFreq 5
reassignTemp 0
reassignIncr 1
reassignHold 310

Both of the example script already had a langevinTemp set as some value (say
So Do the above scripts reinitialize that value making the LangevinTemp
redundant ?
So If I am not further equilibrating my system ,I need not mention/set the
Langevin Temp 310 before the above heating steps.I was just curious about
why We need to set the langevinTemp at 310 "under constant temperature
control" if we are anways going to reinitialize it over the loop and bring
it some final value at the end of loop.
Is there a significance to it already ?

Which one of the above two methods works the best ?Is there any difference?
Please advise


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