[gmx-developers] deshuf

[Graham Smith]

Hi - 

I think the current version of grompp has a bug in its generation of
the deshuf.ndx file when running multiprocessor with -shuffle -- it is
still using the old convention of numbering from 0. Just needs 
 backward[forward[i]] = i+1 ; 
instead of i in write_deshufndx in grompp.c. 

Don't know if it's worth fixing; I believe grompp will soon be
-shuffling off this mortal coil anyway, (ho ho).

-Graham 

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Dr. Graham R. Smith, 		       Department of Biological Sciences,  
Biomolecular Modelling Laboratory,     Biochemistry Building,              	
Cancer Research UK, 		       Imperial College of Science,        	
44 Lincoln's Inn Fields, 	        Technology & Medicine,             	
London WC2A 3PX,		       London SW7 2AZ,                     	
U.K. 				       U.K.                                	
Tel: +44-(0)20 7269 3348 	       Tel: +44-(0)20 7594 5737            	
email: graham.smith at cancer.org.uk	
URL: http://www.bmm.icnet.uk/~smithgr