[gmx-users] problem with fullerene simulations

[Justin A. Lemkul]

jampani srinivas wrote:
> Hi Justin,
> 
> Thanks for your reply, i have no particular choice i was using it for my 
> other work and just started with it.
> 
> Now i tried it again with spc model,
> 
> I still get the following error.
> ++++++++++++++++++++++++++++++++++++++++++++++
> Program grompp, VERSION 4.5.4
> Source code file: toppush.c, line: 1166
> 
> Fatal error:
> Atomtype OWT3 not found
> For more information and tips for troubleshooting, please check the GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> ++++++++++++++++++++++++++++++++++++++++++++++
> 

The error indicates you're trying to use TIP3P, not SPC.

> I could see these atoms are defined in .itp file of gromos force filed, 
> but i suspect some thing is going wrong with atom types in .atp file.
> 
> any suggestions? 
> 

Use SPC or SPC/E, they're the only models that actually seem to work with Gromos96.

-Justin

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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