On 2/12/13 9:32 AM, Albert wrote:
On 02/12/2013 03:28 PM, Justin Lemkul wrote:
Extract it from the .cpt file that corresponds to that frame.
-Justin
thanks a lot for such helpful comments. I found that the md production produced
two .cpt file:
state.cpt
state_prev.cpt
I am not sure which one would be the one I need.... Do you have any idea for
this?
gmxcheck is your friend, as well as the wiki.
http://www.gromacs.org/Documentation/File_Formats/Checkpoint_File
A checkpoint file is always written at the last step of the simulation, which
seems to be what you were asking for previously.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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