[gmx-users] use of OPLS

刘 松柏 liulannet at hotmail.com
Wed Oct 16 02:51:05 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 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.

>Thank you,


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