On Mon, May 04, 2009, Hannes Wallnoefer wrote:
>
> I use the mm_pbsa.pl 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.)
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 20 2009 - 14:32:06 PDT
