Hi Monisha, Look in the Reply Log (under Favorites in the Chimera menu). It gives total energy at start and updates every N steps (default 10), something like: Initial energy: -1629.083349 Step 10 Potential energy: -2049.858439, Gradient norm: 743.655395 Updated 696 atoms. RMSD: 0.025894 Finished 10 of 100 minimization steps Step 10 Potential energy: -2283.142562, Gradient norm: 350.044125 Updated 696 atoms. RMSD: 0.014307 Finished 20 of 100 minimization steps (... etc. ...) However, it does not break down the energy into different parts (electrostatic, VDW, ...), you can only get the total. Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco On May 13, 2010, at 11:10 AM, Eric Pettersen wrote:
Dear All,
Using Minimize command, I can minimize the the energy of the protein. But is there a way by which I can check the energy the protein before I perform the minimization and after minimization or least after minimization.
Thanks and Regards Monisha (originally sent to chimera-bugs) _______________________________________________ Chimera-users mailing list Chimera-users@cgl.ucsf.edu http://www.cgl.ucsf.edu/mailman/listinfo/chimera-users