[gmx-users] opls & TIP4P

[Graham Smith]

> now the grompp complains:  " dummy atom MW (Res SOL-294) has
> non-zero mass 4.026,will be set to zero"  ....  what about LP, whose
> atom mass is 4.026 in ffoplsaanb.itp; that has atom type opls_115 as
> also MW in tip4gmx.itp.  Could there be something mixing up? 

Oh yes, sorry, you're quite right - I think you have to change the 
two opls_115 lines in ffoplsaanb.itp to 

opls_115   LP      0.00000    -1.040       A    0.00000e+00
0.00000e+00

I did it in both parts of the ifdef HEAVY_H, though I dont' think (?)
you would want to combine opls with heavy_h anyway. 

(when I looked at my files I had changed it and then forgotten about
it - lucky emacs makes those *~ files) 

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

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