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