[gmx-users] use of OPLS
v.gogonea at csuohio.edu
Tue Oct 15 14:28:13 CEST 2002
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
I will appreciate any help or suggestion of where to look further.
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