From: baxy (baxy_at_hi.htnet.hr)
Date: Sun May 27 2007 - 13:45:44 CDT
hi,
Thank you, i kind a figured it out but i modified it like this :
reassignFreq 100
minimize 20
for { set i 1} { $i<=10 } {incr i 1 } {
for { set TEMP 300 } { $TEMP < 1000 } { incr TEMP 700 } {
langevinTemp $TEMP
reassignTemp $TEMP
run 100
}
run 300
reassignTemp 1000
langevinTemp 1000
run 300
}
for { set TEMP 1000 } { $TEMP >= 100 } { incr TEMP -900 } {
langevinTemp $TEMP
reassignTemp $TEMP
run 100
}
run 300
minimize 40
now my question is: why is the langevin turned off in script you battached,
is it wrong to have reassignTemp and langevinTemp both turned on at the same
time?
----- Original Message -----
From: "Luca" <bellucci14_at_unisi.it>
To: <namd-l_at_ks.uiuc.edu>
Sent: Sunday, May 27, 2007 11:16 AM
Subject: Re: namd-l: heating system
> On Friday 25 May 2007 20:06, baxy wrote:
> Hi Robert,
> This script perform 25 cycles of heating, running and annealing....
>
> #Standard namd_config_file without langevin thermostat
> # langevin OFF # do not perform langevin dynamics
> # reassignFreq 500 # see manual
>
> # for { set i 1} { $i<=25 } {incr i 1 } {
> # for { set TEMP 300 } { $TEMP <= 600 } { incr TEMP 100 } {
> # reassignTemp $TEMP
> # run 1000
> # }
> # run 2000
> # for { set TEMP 600 } { $TEMP >= 300 } { incr TEMP -25 } {
> # reassignTemp $TEMP
> # run 2000
> # }
> # }
>
> Luca
>
>
>> Hi,
>>
>>
>>
>> I have a problem with twice hitting the system. I wish to heat my system
>> to
>> for example 300K and then after 100ps heat it up to 500K and keep it at
>> that temperature for next 100ps after that cool it again to 300K and run
>> the simulation for next ~ 10 ps. my question is how do i write a script
>> with which I can specify that after 100ps heat goes up to 500K and than
>> stays there for a while and after some time drops again to 300K. can i
>> do
>> it by writting only one script or...
>>
>>
>>
>> Thanks for any help, appreciate it a lot.
>>
>>
>>
>> robert
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