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On 4/07/2011 3:40 PM, balaji nagarajan wrote:
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Dear Users ! <br>
<br>
I have a problem in taking the inter and intra molecular
interaction energy from a pdb , which is being minimized by
minim.mdp ! <br>
<br>
when i use the <br>
<br>
g_energy -f *.edr it gives the list of all possible
interaction energy as average value , but i want it only for the
minimized file <br>
<br>
how one can fetch that from the *.edr file <br>
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<br>
Check out g_energy -h. There are flags that allow you to choose a
subset of the stored values.<br>
<br>
I'm deliberately not telling you the answer - learn how to look it
up and you'll learn other things as well :)<br>
<br>
Mark<br>
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