[gmx-users] Re: still can not run md for creatine

[Vitaly Chaban]

Hey, Olga -

> Also please can you tell me where can I get "ffgmx.itp" file?

/$gromacs_folder/share/gromacs/top/ffgmx.itp as well as all other
standard topology files are there.

By trying to run md I am getting an error: Fatal error:
> moleculetype UNK is redefined

Please post you top and itp files here. Looks like you have 2 creatine
molecules in your topology right now.

Good luck!

Vitaly




> I still have troubles of starting running md for creatine. For which I
> created topology using PRODRG programm.
> The only difference between creatine.top and creating.itp is that creatine
> top has additional lines:
>  #include "ffgmx.itp"
> #include "creatine.itp"
>
> Also please can you tell me where can I get "ffgmx.itp" file?
>
> By trying to run md I am getting an error: Fatal error:
> moleculetype UNK is redefined