[gmx-users] Re: gmx-users Digest, Vol 113, Issue 101

Jonathan Saboury jsabou1 at gmail.com
Mon Sep 23 09:28:07 CEST 2013

>That said, there is an spc.itp within the AMBER subdirectories that needs
to be
>#included more explicitly, i.e. #include "amber99sb.ff/spc.itp"
>May I ask why you are using SPC?  The AMBER force fields were parametrized
>TIP3P, so I see no viable reason to use a different water model.

Ah, fixed and works like a charm, thank you :)

To be completely honest I was using it out of ignorance. I've just been
checking what has worked for me in tutorials and been working from there to
something I am more interested in.

>It's not a bug, because genbox does not advertise such a feature.  genbox
>hard-coded to only ever deal with water.  Anything else is up to the user.

Interesting, any reason a user would not want such a feature?

>Any force field can be parametrized to give correct target data,
especially for
>a molecule as simple as cyclohexane.  What I use is a complex question,
>it depends entirely upon the task at hand :)

Can you list a few so I can go check them out on my own? It would be
appreciated :)

Thank you Justin, I appreciate your time you give helping me :)

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