AMBER Archive (2009)

Subject: RE: [AMBER] addles - neb error

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Tue Dec 15 2009 - 10:45:19 CST

Hi Balaji,

What did you change SIZE.h to be? (This is AMBER 10 yes?)

It looks like the default is 50,000 atoms which means you should not need to
change it and the limit is 80 copies. How many copies are you trying to
make? Can you post your input files and the exact steps / commands you are
trying and I will test it out myself.

All the best
Ross

> -----Original Message-----
> From: amber-bounces_at_ambermd.org [mailto:amber-bounces_at_ambermd.org] On
> Behalf Of balaji nagarajan
> Sent: Tuesday, December 15, 2009 6:39 AM
> To: amber forumnew
> Subject: [AMBER] addles - neb error
>
>
> Dear Amber !
>
> I have tried the NEB tutorial ,
> I tried the same method to DNA , which consists of 1260 atoms
> and 452 nbonh .
>
> during the preparation of neb.prmtop and neb.inpcrd
> it gave segmentation fault , I checked the archive and edited
> the SIZE.h in the addles directory ,
>
>
> still its giving the same error !
>
> I would like to know is it possible to do for such a atom count .,
>
> if so help me to solve the problem
>
> regards
> balaji
>
>
>
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