AMBER Archive (2008)

Subject: Re: AMBER: reset time and comments

From: Benjamin Juhl (itbbju_at_itb.uni-stuttgart.de)
Date: Thu May 08 2008 - 04:12:11 CDT

Hi,

if you continue your simulation from a previously generated restart
file, but want to reset the time, i'd assume that it would be save to
edit the time informatin in the restart file (head of the file). Example:
33800 0.3050000E+05 <-- time in ps
   8.9833252 48.4848344 -19.5961535 8.6067439 49.3084252 -19.1489569
   9.1157308 48.7399604 -20.5643887 9.8562056 48.3047864 -19.1210085

For comments in the input file, i have never experienced any problems
with it. Though they are old style, they work fine:
# minimize
 &cntrl
  imin=1, maxcyc=1000, ncyc=200,
  ntpr=10,
 &end

Regards, Benjamin

E.M. schrieb:
> Hello
>
> I have a trivial question (actually two)
>
> The first one is: Is it possible to reset the "time" in an MD
> simulation?.
> ( I am restarting the simulation and would like my times in the output
> file to start at 0)
>
> Question 2:
> Is it possible to write comments on input files?.
> this way I dont forget what my scripts do :)
>
> All the best
>
> E.
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