question on heating

From: L. Michel Espinoza-Fonseca (
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?


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