From: Philipp Schön (phschoen_at_web.de)
Date: Fri Jul 13 2007 - 06:53:38 CDT
dear users
i do a temperature gradient running the following commands (it is similar with tCouple):
for { set temperature 300 } { $temperature <= 400 } { incr temperature 10 } {
if {$temperature < 400} {
langevinTemp $temperature
run 500
} else {
langevinTemp $temperature
run 50000
}
}
my question: since one cannot define a coupling constant when doing this (since an extra pdb file is provided to thermalize the specfic atoms in column B) how large is it? that is a black box and i really would like to know it.
concerning berendsen et al. the is a threshold value and one should not go below it since potential energy effects become dominant.
regards
philipp
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