From: Luca Bellucci (bellucci14_at_unisi.it)
Date: Mon May 28 2007 - 03:01:38 CDT
On Sunday 27 May 2007 20:45, baxy wrote:
Hi,
Langevin switch is turned off because in scritp i do not reassign langevin
temperature. If you do not have any error you can use both parameters...
see manual for this
Luca
> 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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