[gmx-users] couldn't find topology match for atom type opls_102

[Amir Abbasi]

Ok.
Thanks Justin



________________________________
From: Justin A. Lemkul <jalemkul at vt.edu>
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
Sent: Saturday, August 6, 2011 6:32 PM
Subject: Re: [gmx-users] couldn't find topology match for atom type opls_102



Amir Abbasi wrote:
> Thanks,how can I solve it?
> 

I already provided on suggestion, and without a clear description of what you're doing and what you've tried, I won't venture any further guesswork.

-Justin

> ------------------------------------------------------------------------
> *From:* Justin A. Lemkul <jalemkul at vt.edu>
> *To:* Amir Abbasi <amir.abbasi69 at yahoo.com>; Discussion list for GROMACS users <gmx-users at gromacs.org>
> *Sent:* Saturday, August 6, 2011 4:08 PM
> *Subject:* Re: [gmx-users] couldn't find topology match for atom type opls_102
> 
> 
> 
> Amir Abbasi wrote:
>  >
>  > while running grommp_d I see this error.
>  >
>  > Couldn't find topology match for atomtype opls_102
>  > Aborted
>  >
> 
> The error arises when you try to use an atom type in an implicit solvent calculation which does not have proper GB parameters.  opls_102 corresponds to the OPLS-UA N atom in RNH3+, which is probably not much different from the OPLS-AA equivalent in terms of its radius and scaling factor.  Perhaps you should consider using OPLS-AA, for which GB parameters are implemented.
> 
> -Justin
> 
> -- ========================================
> 
> 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
> 
> ========================================
> 
> 

-- ========================================

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

========================================
-- gmx-users mailing list    gmx-users at gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-request at gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110806/0de0af42/attachment.html>