[gmx-developers] Re: mdrun

[Graham Smith]

Hi -- 

a couple of people have now asked me for a gmx v3 version of the
modified mdrun I made that can insert a protein into a bilayer - I'm
going to try to do this at last this weekend, but I'm worried about
the new version (3.2 or 3.1.5) that you say is about to come out: 

Erik said before that you could probably incorporate the code into
mdrun; I'm not sure you'd think that if you saw the code - in
particular it isn't parallel, does an N^2 neighbour search and adds
about 10 command-line flags (though I'm going to try to fix that at
least, giving an input param file instead) - and even if you did like
it I don't know if we've got time to include it before the new
release? If it might be poss, could I have a deadline for giving you
the code; if not, then I'd like at least to work with the latest mdrun
version I can and submit it to you maybe for the release after next; 
is the current CVS version more or less what the new release is going
to be? 

Cheers 

Graham 

########################################################################

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