amber-developers: Running sander: double input parameters

From: Ilyas Yildirim <yildirim.pas.rochester.edu>
Date: Mon, 5 Mar 2007 16:01:01 -0500 (EST)

Dear All,

When a paramerer is defined twice in the sander input file, sander
uses the second defined parameter. For instance, I - by mistake - defined
'ntr=1' first, and then 'ntr=0' in the input file, and sander did not give
any error message. I think that it might be good if sander gives an error
message in this case, as defining the same parameter twice in the input
file means out-of-sight mistake.

Best, 

-- 
  Ilyas Yildirim
  ---------------------------------------------------------------
  - Department of Chemisty       -				-
  - 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 Mar 07 2007 - 06:07:28 PST
Custom Search