AMBER Archive (2004)

Subject: Re: AMBER: extracting energy from trajector?

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Wed Nov 24 2004 - 12:50:30 CST

> a way to get these energy data from my crd file.

One way: split it into multiple rst files with ptraj or carnal,
then run sander min single step on each, saving the initial
energies.

Another: modify sander or anal to do it.

Bill
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