Re: Restart heating

From: Fotis Baltoumas (fbaltoumas_at_biol.uoa.gr)
Date: Fri Jan 16 2015 - 12:26:09 CST

Hello Francesco,
Your problem is the reassignTemp line. This, as the name suggests,
reassigns your system's temperature to 1 K and cancels out your previous
temperature assignment. You need to set reassignTemp to 200 if you want to
start from 2OO K, i.e.

reassignFreq 50
reassignTemp 200 #temperature assigned
reassignIncr 1
reassignHold 300 # target temperature
reinitvels 200
run 10000 (example run)

Hope this helps,
Fotis

> namd2.10/linux was heating according to
>
> ## Temperature
> temperature 0.5 # starting at 0.5K
> reassignFreq 50
> reassignIncr 1
> reassignTemp 1
> reassignHold 300 # target temperature
>
>
> As I need restarting from a crash at 210K, I used
>
> ## Temperature
> temperature 200.0 # starting at 200.0 K
> reassignFreq 50
> reassignIncr 1
> reassignTemp 1
> reassignHold 300 # target temperature
>
>
> along with the restart files. Heating begins again from 1K. Apparently my
> protocol of restarting from 200K was wrong.
>
> thanks for advice
>
> francesco pietra
>

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:33 CST