[gmx-users] problem with fullerene simulations

jampani srinivas jampanis at gmail.com
Sat Jul 23 00:17:27 CEST 2011


Oh sorry, i used spc.itp now and it works.

Thanks.
Srinivas.

On Fri, Jul 22, 2011 at 5:48 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:

>
>
> 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<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
>
> --
> ==============================**==========
>
> Justin A. Lemkul
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> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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-- 
*********************************************
*J. Srinivasa Rao
Post-doctoral Research Associate
Computational Biophysics Group
Department of Physics, Drexel University
3141 Chestnut St, Philadelphia, PA 19104
Ph:  215-895-1989
Web:http://jsrao.web.officelive.com/default.aspx*
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