Re: Restarting ABF

From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Thu Aug 13 2009 - 11:32:13 CDT

Branko,

add at the end of your NAMD config file the following command:

colvarsInput my_last_run.colvars.state

which, as you may have guessed, will read the state file of the
previous run, i.e. the biases and the number of samples accrued
in the different bins of your RC.

Chris

Branko a écrit :
> Hi to all,
>
> Is there any way to continue with abf calculation (of any type) after
> restarting of MD (which is trivial). On the other words, can output from
> previous ABF calculation can be in some way added to continuation of
> same MD simulation.
> Every advise is highly appreciated.
>
> Branko

-- 
_______________________________________________________________________
Chris Chipot, Ph.D.
on leave from Nancy Université, CNRS
Theoretical and Computational Biophysics Group
Beckman Institute
University of Illinois at Urbana-Champaign
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                             E-mail: chipot_at_ks.uiuc.edu
                                     Christophe.Chipot_at_edam.uhp-nancy.fr
                             Web:    http://www.ks.uiuc.edu/~chipot
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I disapprove of what you say, but I will defend to the death your right
to say it
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_______________________________________________________________________

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