Re: about conf file

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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