Re: FEP on an amino acid ligand

From: Thomas Albers (
Date: Wed Jan 23 2013 - 09:30:36 CST


> Does your cluster have an older version of NAMD installed?
> If yes, try Alchemify on your PSF.

We are using NAMD2.9, an executable that we compiled ourselves. We
have not yet tried the precompiled binary from UIUC but will do to
track down this problem.

Both the original .psf and the .psf processed through Alchemify give
the same results.


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