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

[Justin A. Lemkul]

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

========================================