Re: AMBER: extracting energy from trajector?

From: Carlos Simmerling <carlos.ilion.bio.sunysb.edu>
Date: Wed, 24 Nov 2004 14:07:12 -0500

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
>-----------------------------------------------------------------------
>The AMBER Mail Reflector
>To post, send mail to amber.scripps.edu
>To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Nov 24 2004 - 19:53:00 PST
Custom Search