free energy calculations

From: politr_at_huji.ac.il
Date: Wed Jun 04 2008 - 05:34:01 CDT

Dear NAMD experts,
I have to perform free energy calculations. I'm not familiar with it at
all. I have started with reading NAMD manual and I have some questions.
I saw that there exist 2 methods for computing the free energy: slow
growth and MCTI. What is the difference between them? What are the input
files I need to perform these calculations? Does anyone have an example
of these input files? As I understand I need .conf file and .fep file
but I can't understand what exactly should be defined in the files.
Any help will be greatly appreciated.
Regina

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