AMBER Archive (2007)

Subject: Re: AMBER: nmode ntrun=2

From: JM Beames (joe.beames_at_bristol.ac.uk)
Date: Thu Dec 06 2007 - 05:48:43 CST

Hi everyone,

I'd really like some help on this so I will post whatever is useful to
understanding the problem. The molecule I'm working on is
tetraphenylporphyrin and I have all the associated files. I don't want to
over-post, so if you could tell me what is needed I can post the necessary
files.

Many thanks in advance

--On 05 December 2007 09:58 -0800 "David A. Case" <case_at_scripps.edu> wrote:

> 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....
>
> ...thanks...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu

----------------------
JM Beames
joe.beames_at_bristol.ac.uk
Laser Group
Department of Chemistry
University of Bristol
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu