Indeed the problem is with the trajectory file. I regenerated it and the
calculation is currently running. Thanks Enrico!
On 16 June 2010 22:11, Purisima, Enrico <Enrico.Purisima.cnrc-nrc.gc.ca>wrote:
> Dear Yossa,
>
> This can happen when the molecule is very extended (i.e., highly unfolded
> with a large surface area). If you send me a copy of your prmtop and a
> subset of your trajectory file I can check it out for possible problems with
> the input files.
>
> Regards,
>
> Enrico
>
>
> -----Original Message-----
> From: Yossa Dwi Hartono [mailto:Yossa.DH.gmail.com]
> Sent: Wednesday, June 16, 2010 3:10 AM
> To: amber.ambermd.org
> Subject: [AMBER] sietraj
>
> Dear AMBER users
>
> When running sietraj I got this error:
>
> Loaded Britcl-v2.1j.so
> Britcl_functions.tcl,v 1.9 2007/11/28
> (MarTetSurf::ConstructSASPoints) MAXSAS too small
>
> I have tried changing MarTet_TMP_SIZE **value from 200000 to something
> bigger like 500000 or even 1000000. I also tried assigning bigger values to
> MarTet_MAXN2 and MarTet_MAXN2, but to no avail.
> The trajectory is not very big (~3000 atoms, nobox, WAT and counterions
> stripped).
> Some advice, please. Thanks in advance.
>
> --
> Regards
> Yossa Dwi Hartono
> Chemistry and Biological Chemistry
> School of Physical and Mathematical Sciences
> Nanyang Technological University
> Singapore
> _______________________________________________
>
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>
--
Regards
Yossa Dwi Hartono
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
Singapore
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Received on Wed Jun 16 2010 - 23:00:06 PDT
