From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Thu May 26 2011 - 09:55:14 CDT
Something like this at the *end* of the config file should do it:
temperature 100
langevin on
langevindamping 1
langevintemp 100
set nsteps 500000
# everything below must be at end of file
run $nsteps
foreach temp { 150 200 250 300 } {
langevintemp $temp
reinitvels $temp
run $nsteps
}
The only issue is that if you want to restart the simulation you'll need
to adjust the script appropriately.
-Jim
On Thu, 26 May 2011, oguz gurbulak wrote:
>
Dear All,
>
I want to perform md for temperatures from 100°K to 300°K at intervals of approximately 50 °K. And
each simulation ran will be 500 ps. Is it possible to generate a unique conf
file that runs all these simulations for one time ?
100°K- 150°K
150°K -200°K
200°K-250°K
250°K -300°K
>
Thank you very much
for your attention.
>
Kind regards.
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