[gmx-users] use of OPLS

[Graham Smith]

> am trying to use the OPLS parameters with TIP4P water model. I
> modified tip4pgmx.itp file and replaced OP* with opls_*. I still get
> a fatal error when I run grompp telling me that OP113 atom type is
> not found. OP113 is the previous label of opls_113. I can't figure
> out from where grompp reads OP113. 

I have made what sounds like the same modification as you have, 
and it works for me. 

[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr	charge
1	opls_113	1	SOL		 OW		1
0
2	opls_114	1	SOL		HW1		1
0.52
3	opls_114	1	SOL		HW2		1
0.52
4	opls_115	1	SOL		 MW		1
-1.04
 

-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