From: L. Michel Espinoza-Fonseca (mef_at_ddt.biochem.umn.edu)
Date: Tue Apr 17 2007 - 15:59:12 CDT
Hi guys,
I was wondering if you could help me with this issue. I'm using the
following lines within my input file in order to warm up the system:
set temp 0;
while { $temp < 310 } {
langevinTemp $temp
run 3000
output ssra-heat
set temp [expr $temp + 31]
}
The target temp is 310. However, when I run it like that (assuming
increments of 31 K each), the final temp after heating is about 278 K. If I
set the value to 30 K, then the final temperature is around 300 K, but it
never reaches 310. This small thing is causing me a lot of problems, because
after some time (specially when I perform the "zero-constraint"
equilibration stage) I always get a complaint from the RATTLE algorithm. Am
I missing something?
Thanks!
Michel
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