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Re: [ESPResSo-users] Doubt regarding integration steps

From: Nairhita Samanta
Subject: Re: [ESPResSo-users] Doubt regarding integration steps
Date: Sat, 23 Apr 2016 19:23:07 +0530

Hi Konard!
         Thank you for your reply. I am still not very clear about it. Please see the following, that is  the integration details in my script. Then where do I put the count which you have suggested? As I said I have two variables, in each $int_n_times the system is integrated by $int_steps*$dt.

for {set i 0} { $i < $int_n_times } {incr i} {

 integrate $int_steps
  integrate 0

  incr j


With regards,

On Sat, Apr 23, 2016 at 6:38 PM, Konrad Breitsprecher <address@hidden> wrote:
So the timestep is set by
setmd time_step $dt
Now when you call 
integrate $N
the system is propagated by 
The total elapsed simulation time is tracked internally, you get (or set) it via
[setmd time]
So a convenient way of handling time in Espresso is to call 
setmd time 0
before your integration loop and obtain the elapsed time also via [setmd time].
You should also know the conversion to SI time. For example, if your units are 
Length: [Angstrom], Mass: [g/mol], Energy: [kJ/mol], 
then you elapsed time in SI units is [setmd time]*100 fs.

Hope this helped, 

2016-04-23 14:30 GMT+02:00 Nairhita Samanta <address@hidden>:
Hello all!
               I am little confused here understanding the time-steps of integration in Espresso. When we run a script, we generally have three parameters "time steps" (generally very small), "integration time" and "integration steps". Now while integrating, the system is being integrated "integration time" times and each of them has certain number of "integration steps" and and all the steps get integrated by dt="time steps".

Now my question is if I want to report my simulations somewhere then what should be the total time of integration? Is it

("integration time" X "integration steps" X "time steps") in whatever is my unit system.

I feel this is the most logical.


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