On Fri, May 12, 2017, Eric Hansen wrote:
> I read this exchange http://archive.ambermd.org/201612/0192.html from
> December 2016, where Stregone wanted to print the Hessian. Seems like this
> is a pretty common feature request.
>
> Has there been any updates to make this possible? Or is modifying nmode.c
> still necessary?
Code modification is still required. The developers have not, in fact, viewed
this as "pretty common" request. We'd also have to guess what format would
be useful for users.
Look at line 2196 in nmode.c: this is where the Hessian is calculated. You
could add code right after that line to print it to disk.
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun May 14 2017 - 06:00:06 PDT
