From: Chiara.cosenza (chiara.cosenza_at_unina.it)
Date: Sat Feb 25 2012 - 09:16:29 CST
Dear namd user in the first time step you have to specify the last timestep written in the dcd file.From log file you can know which is the last timestep written.I find useful the package catdcd that provides an easyway to know the numbers of frames in a dcd file(and not only this).
Moreover you have to comment the temperature.
Chiara
Inviato da Samsung Mobile
Namd Namd <namd_10_at_yahoo.com> ha scritto:
Dear All,
I want to prepare a restart conf file to restart my md simulations from the last step of the previous job. So I searched for the restart conf files from mail archive and tutorials. Some of them include “firsttimestep 0” and others include “firsttimestep last step in namd.log file”. How can I specify "firsttimestep" when restarting the simulation? I think that if I specify "firsttimestep 0" I can restart from the last step of the previous job. Because I also determine binCoordinates, binVelocities , extendedSystem and comment the temperature . Is it true ?
Thanks for the help.
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