From: Luca (bellucci14_at_unisi.it)
Date: Sun May 27 2007 - 04:16:36 CDT
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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