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About Tutorial FEP
This tutorial demonstrates an alchemical free energy calculation in NAMD to transform ethane to ethane in water. It first describes setting up the system using a provided hybrid topology file and generating a PSF and PDB file. It then explains how to create an alchFile that tags atoms as initially present, finally present, or common between the two states for the free energy calculation in NAMD. The tutorial will run a short free energy calculation on this system and discuss the results.
Detailed Information
| Author: | ['Dr-Rehan Zafar Paracha'] |
|---|---|
| Publication Year: | 2012 |
| Pages: | 39 |
| Language: | English |
| Format: | |
| Price: | FREE |
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