[gmx-users] No default bond types

[Justin Lemkul]

On 3/25/20 4:23 PM, Neena Susan Eappen wrote:
> Hi Alessandra,
>
> For the 4 new bond types and 9 new angle types, I modified the ffbonded.itp file. However, the command grompp gave error for one bond and 6 angle types although I have all in there. Is there a way to resolve this?

Check to make sure they're correctly defined in ffbonded.itp. grompp 
doesn't lie; if it cannot find parameters for something, it tells you 
exactly which ones it's missing.

-Justin

> ________________________________
> From: Neena Susan Eappen
> Sent: Wednesday, March 25, 2020 3:17 AM
> To: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
> Subject: [gmx-users] No default bond types
>
> Hello gromacs users,
>
> I just modified opls force field for a modified aminoacid with 4 new bond types and 9 new angle types. However, the command grompp gave a no default error for one bond and 6 angle types. Is there a way to resolve this?
>
> Many thanks and Take care,
> Neena
>

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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jalemkul at vt.edu | (540) 231-3129
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