From: Chris Chipot (chipot_at_ks.uiuc.edu)
Date: Thu Aug 13 2009 - 11:32:13 CDT
add at the end of your NAMD config file the following command:
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.
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.
-- _______________________________________________________________________ Chris Chipot, Ph.D. on leave from Nancy Université, CNRS Theoretical and Computational Biophysics Group Beckman Institute University of Illinois at Urbana-Champaign 405 North Mathews Phone: (217) 244-5711 Urbana, Illinois 61801 Fax: (217) 244-6078 E-mail: chipot_at_ks.uiuc.edu Christophe.Chipot_at_edam.uhp-nancy.fr Web: http://www.ks.uiuc.edu/~chipot http://www.edam.uhp-nancy.fr I disapprove of what you say, but I will defend to the death your right to say it Evelyn Beatrice Hall _______________________________________________________________________
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