From: SHIVAM TIWARI (t.shivam_at_iitg.ac.in)
Date: Fri Nov 15 2019 - 00:33:23 CST
Dear namd users,
Let us say I have a 100 ns simulation which is divided into multiple dcds of 20 ns each dcd, how can I perform pair interaction calculation for the whole simulation (upto 100 ns) in a single run.
In other words , if there is a way to create a loop in the configuration file for pair interaction analysis, so that namd reads the dcds in the given sequence, and produces a single log file for the energies between the pairs upto 100 ns.
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