AMBER Archive (2009)

Subject: Re: [AMBER] normal mode analysis

From: David A. Case (
Date: Mon May 04 2009 - 08:37:02 CDT

On Mon, May 04, 2009, Hannes Wallnoefer wrote:
> I use the script to evaluate the entropic contribution to a free
> energy of binding of protein-ligand complexes in amber10. The snapshot
> extraction and the minimization works fine, but when the script starts the
> nmode tool the following error appears:
> forrtl: severe (39): error during read, unit 53, file sanmin_com.1.restrt

Check to see if the nmode calculation is expecting an unformatted input
file, and if sanmin_com.1.restrt might be formatted. (Just a guess, but
worth checking, since it would explain the error message.)


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