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

From: Lucia Fusani <lucia.x.fusani.gsk.com>
Date: Fri, 16 Dec 2016 14:45:16 +0000


I am a PhD student using 3D-RISM implemented in Amber and I would like to specify the grid origin together with the box size.
I specified the box length, the number of grid points and the cut-off distance for solvent-solute potential and the grid origin is always slightly different (as it's either in the centre of the mass or geometry). I would like to be able to specify the same grid origin and size of the solvate box for all the structures I am working with. Would it be something feasible?

I am looking forward to hearing from you

Many thanks

Kind Regards,

Lucia Fusani
Industrial PhD Student
Complementary Worker on Assignment at GSK
Molecular Design UK
R&D Platform Technology & Science

GSK Medicines Research Centre
Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK
Email Lucia.x.Fusani.gsk.com<mailto:Lucia.x.Fusani.gsk.com>

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Received on Fri Dec 16 2016 - 07:00:02 PST
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