[gmx-users] use of OPLS
liulannet at hotmail.com
Wed Oct 16 02:51:05 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 think you wrote something OP113 in your .gro file.Or shift the word, see
if it works.
>I will appreciate any help or suggestion of where to look further.
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