AMBER Archive (2007)

Subject: AMBER: Limitation in number of atoms/residues

From: Sascha Rehm (SaschaRehm_at_gmx.de)
Date: Fri Jun 22 2007 - 05:47:35 CDT

Hi all,

is there still a restriction in the maximum number of atom or residues?
I found some answers to the same question in the year 2002 (max
atoms:99999, max res:9999), but I didn't find anything newer.

If I solvate a big system with 8 proteins in tleap with water (TIP3PBOX
and solvateoct), one edge of the octaeder ist cut off and there also is
a part where it seems to have twice as much water as it should have.

If I reduce my system from 8 proteins (after solvation about 105000
residues and 330000 atoms) to 6 proteins (say 96000 residues) everything
works fine.

thanks for your answers
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