AMBER Archive (2003)

Subject: lanes when solvating in LEAP (fwd)

From: amber_at_heimdal.compchem.ucsf.edu
Date: Fri Mar 07 2003 - 11:14:24 CST

---------- Forwarded message ----------
Date: Fri, 7 Mar 2003 16:12:27 -0800 (PST)
From: Jose Ramon Blas <jramon_at_ub222059.pcb.ub.es>
To: AMBER MAIL REFLECTOR <amber_at_heimdal.compchem.ucsf.edu>
Subject: lanes when solvating in LEAP

Hi,

when we solvate in LEAP with a non-water solvent and more than one box is
needed to solvate, some strange lanes between solvent boxes appear in the
final system. I think that this is due to the unproper definition of the
closeness parameter for the NEW solvent.

i) is this behaviour normal??
ii)is it somehow avoidable??

Thanks for any suggestion,

J.Ramon

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Jose R. Blas
Molecular Modelling & Bioinformatics e-mail: jramon_at_mmb.pcb.ub.es
IRBB, Parc Cientific de Barcelona phone: + 34 93 403 71 55
C/Josep Samitier 1-5,
08028 Barcelona