Re: [AMBER] sietraj

From: Purisima, Enrico <>
Date: Wed, 16 Jun 2010 07:11:10 -0700

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.



-----Original Message-----
From: Yossa Dwi Hartono []
Sent: Wednesday, June 16, 2010 3:10 AM
Subject: [AMBER] sietraj

Dear AMBER users

When running sietraj I got this error:

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
Some advice, please. Thanks in advance.

Yossa Dwi Hartono
Chemistry and Biological Chemistry
School of Physical and Mathematical Sciences
Nanyang Technological University
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Received on Wed Jun 16 2010 - 07:30:03 PDT
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