[gmx-users] use of OPLS

Valentin Gogonea v.gogonea at csuohio.edu
Tue Oct 15 14:28:13 CEST 2002

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,


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