there is no need to modify anything, this capability is included in sander.
see the imin section of the manual, and look in test/trajene for an
example.
carlos
Bill Ross wrote:
>>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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Received on Wed Nov 24 2004 - 19:53:00 PST
