Dear All
I need to restart a molecular dynamics calculation that was stopped due to a power outage.
What restart/coordinate file should I put in the command line when calling pmemd (i.e., in the -c flag), the input rst/inpcrd file used in the last simulation or the output restart file from the dynamics I want to restart?
Similarly, what reference file should I put in the command line when calling pmemd (i.e., in the -ref flag), the rst/inpcrd file from the original simulation or the output restart file from the dynamics I want to restart?
If the second choice is the correct one, another question is how to generate the output restart file from the trayectory since the current .rst written to disk is truncated.
Thank you
Emilio
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Received on Tue Mar 05 2013 - 12:00:03 PST
