Custom Search
-- Ilyas Yildirim --------------------------------------------------------------- - Department of Chemistry - - - University of Rochester - - - Hutchison Hall, # B10 - - - Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) - - http://www.pas.rochester.edu/~yildirim/ - --------------------------------------------------------------- ---------- Forwarded message ---------- Date: Sun, 22 Jul 2007 22:52:16 -0400 (EDT) From: Ilyas Yildirim <yildirim.pas.rochester.edu> To: amber.scripps.edu Subject: Truncated Octahedron box volume Dear All, I am trying to calculate the volume of a particular snapshot by using the box info printed at the last part of an .rst file. The volume of a truncated octahedron is defined as V = 11.3137085 * a^3 where a is the edge length. In my .rst file, the last line is 51.9046302 51.9046302 51.9046302 109.4712190 109.4712190 109.4712190 and assuming the edge length is 51.9046302, the volume becomes as V = 1582061.232393538433 When I use process_mdout.perl, and check out the summary.VOLUME file, amber calculates the volume as V = 107645.7776 I will appreciate if someone can tell me where I am doing wrong. Thanks. -- Ilyas Yildirim --------------------------------------------------------------- - Department of Chemistry - - - University of Rochester - - - Hutchison Hall, # B10 - - - Rochester, NY 14627-0216 - Ph.:(585) 275 67 66 (Office) - - http://www.pas.rochester.edu/~yildirim/ - ---------------------------------------------------------------Received on Wed Jul 25 2007 - 06:07:22 PDT