From: Maxim Belkin (mbelkin_at_ks.uiuc.edu)
Date: Sun Apr 19 2015 - 04:08:03 CDT
Hi Dhiraj,
1. Why do you “set temper $i” ? Simply use “$i” instead of “$tempr”.
2. Move “}” after “100" to a new line and see if the error goes away.
3. What is your “stepspercycle” value?
4. Try using “reassignFreq”, “reassignTemp”, “reassignIncr”, “reassignHold”
http://www.ks.uiuc.edu/Research/namd/2.10/ug/node36.html#SECTION000104400000000000000 <http://www.ks.uiuc.edu/Research/namd/2.10/ug/node36.html#SECTION000104400000000000000>
5. You are asking about the mistake, but you never mentioned the error message that NAMD provides you. It is often a useful message that explains mistakes. So, in case #2 doesn’t help - what message are you getting?
Maxim
> On Apr 19, 2015, at 00:55, Dhiraj Srivastava <dhirajks_at_gmail.com> wrote:
>
> Hi
> I am using following script to heat my system after minimization.
>
> for {set i 25} {$i < $temperature} {incr i 25} {
> set tempr $i
> langevinTemp $tempr
> reinitvels $tempr
> run 100}
>
> however namd is showing error if I am setting temperature (set temperature) anything other than 25. but I guess if I am setting the temperature to 25 K, I suppose I am not going to heat the system.
>
> what mistake I am making and how can I solve it?
>
> thank you for your help.
> Dhiraj
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