you can use imin=5 with sander to calculate the energy for each frame of
the trajectory.
check the manual for details.
carlos
===================================================================
Carlos L. Simmerling, Ph.D.
Associate Professor Phone: (631) 632-1336
Center for Structural Biology Fax: (631) 632-1555
Stony Brook University Web: http://comp.chem.sunysb.edu/carlos
Stony Brook, NY 11794-5115 E-mail: carlos.simmerling.stonybrook.edu
===================================================================
MURAT CETINKAYA wrote:
>Hi all,
>
>I need to extract the energy values of my system from my trajectory file created
>by sander. I have lost my mdout file so, I will either re-run the simulation
>(but i do not have time for it) or find a way to get these energy data from my
>crd file.
>
>Any kind of help is really appreciated.
>
>Thanks
>Murat Cetinkaya
>Murat CETINKAYA
>Biomolecular Materials Lab,
>Dept. of Engr. Science and Mechanics,
>The Pennsylvania State University,
>University Park, PA 16802
>office: (814) 863 9967
>web: www.personal.psu.edu/muc176
>
>
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Received on Wed Nov 24 2004 - 19:53:00 PST
