[gmx-users] use of OPLS

Erik Lindahl lindahl at stanford.edu
Tue Oct 15 19:29:23 CEST 2002

Valentin Gogonea wrote:

> Hi everybody,
> I 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 modified also the .top file to read in the tip4pgmx.itp file and I 
> checked the log of genbox program to make sure that the tip4p.gro file 
> is used.
> I will appreciate any help or suggestion of where to look further.
> Thank you,
> Valentin 

The problem might be that the C preprocessor looks in e.g. some other 
directory by default and finds the old tip4pgmx.itp file.

Try to give it a new name, or download it from CVS (or /pub/beta on our 
ftpsite) - the latest release should have the new labels.



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