Re: [AMBER] Specify Grid Origin in 3D-RISM - Is it possible?

From: George Giambasu <>
Date: Fri, 16 Dec 2016 10:19:50 -0500

Hi -

You can translate your solutes to the origin (or any other point for
that matter), and then apply the same displacement vector to
distribution functions resulting from 3d-rism (or any other type of
output such as h(r), c(r), etc.). If the 3d-rism output uses the dx
volumetric format you can apply such translations by changing the
"origin" entry (second line in amber generated dx files).

For future calculations, you can avoid all this by centering all your
solutes at the origin prior to running 3d-rism and then control the
placement of the 3d-rism grids using the "--centering" options when
running rism3d.snglpnt.



Dr. George M. Giambasu
Rutgers, The State University of New Jersey
174 Frelinghuysen Road, Room 308E
Piscataway, NJ 08854, USA
Office: 1-848-445-5223
Cell:    1-612-644-8285
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Received on Fri Dec 16 2016 - 07:30:03 PST
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