Date: Thu, 20 Apr 2017 17:05:42 +0000
Hi,
I am using rism3d.snglpnt (in Amber 16) and when I specify the option "--centering 0" as well as the grid size and grid points (--solvbox and -ng) I get an unexpected results. See attached picture. I obtained the same results with Amber12.
What am I doing wrong and what can I do to fix that? The reason why I want centering 0 is because I want to be able to decide the origin of the grid that is not possible in any other cases. Any suggestions?
Many thanks
Kind Regards,
Lucia
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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