[gmx-developers] opls

[Graham Smith]

Hi -

when using ffopls, if you have an N-terminal PRO, then pdb2gmx 
will insist on using the PRO options for the C-terminus as
well as the N-terminus. Thus you end up with non-integer charge 
(unless you use COOH) and everything eventually grinds to a halt. 

-Graham 

PS 
> I second that strongly! I LOVE the cool quotes! Go Go Go GMX!

I've just noticed contrib/addquote.c. Maybe I can at last make a 
useful contribution to the gromacs codebase/parameters ... :-) 

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

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