From: Jerome Henin (jhenin_at_cmm.chem.upenn.edu)
Date: Fri Oct 26 2007 - 14:32:38 CDT
Hello Jiancong,
If you intend to restart inbetween windows (i.e. the last window is
complete and you want to start a new one), a normal restart will do.
The code does not directly support restarting in the middle of a
window. If you do it, you will have to combine the data from the two
half-windows by hand. The simplest way is to collect dE values (column
7 in the fepout file), and combine them using the exponential formula.
Jerome
On 10/26/07, jia <jia_at_ornl.gov> wrote:
> Dear NAMD users,
>
> I need to restart a FEP simulations, and I am wondering if there's anything
> different from normal NAMD restart, or if it's necessary to provide a
> different fepfile for the restart. I've looked up both the user's guide and
> the tutorial, but just couldn't find the answer. Thanks much.
>
> Jiancong
>
>
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