Re: AMBER: nmode ntrun=2

From: David A. Case <>
Date: Wed, 5 Dec 2007 09:58:34 -0800

On Wed, Dec 05, 2007, JM Beames wrote:
> I am trying to run a transition state search using nmode in amber9. The
> molecule that I'm currently using runs happily in ntrun=1 and ntrun=4 but
> whenever I try and use ntrun=2 I get a segmentation fault.

First, this is 20-year-old code that hasn't been used much. No excuses, but
I'm not surprised that bad things might happen. When it was written, 78 atoms
was actually a lot for second-derivative analysis.

Second, can you post a test case that fails? We can't help until we can
reproduce the problem....


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to
Received on Sun Dec 09 2007 - 06:07:12 PST
Custom Search