AMBER Archive (2008)

Subject: AMBER: convergence of free energy calculations

From: saurabh agrawal (imsam100_at_yahoo.co.in)
Date: Tue Jan 22 2008 - 05:54:28 CST

Dear Amber Users,

May anyone tell me, what is the meaning of convergence of the free energy calculations? Is there any way to know that energy calculations are conserved or not?

Further I want to make a plot for free energy of each snapshot used for MM_PBSA calculations. How can I do this? Is there any script or program required to calculate energy for each snap separately?

I shall be highly thankful to every one, how  can  give me suggestions in this regards.

saurabh

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