810918909 at qq.com
Mon Nov 5 12:56:46 UTC 2012
I want to use MMTK to do some work about normal mode analysis,accurately I want get the hessian matrix of the energy function.however I'm a freshman so there are many thing I can not figure out.
first I input some code like these:
from MMTK import *
now I get the hessian matrix using the all-atom forcefield,next,how can I put this matrix into a file for later use?
from this command I can get the modes of the protein, the same question is how can I save the frequency and eignvector of each mode to a file, and how can I visualize the modes use VMD?
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