Re: vmd-l: CHARMM36 alleged missing CC CT1 NH2 angle params

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Mon May 16 2016 - 04:30:29 CDT

To avoid any misunderstanding with my previous post, NH2 CC CT1, NH2 CC
CT2, NH2 CC CT3 pertain to quite another context.

The closest to my need are angle params for NH2 CT1 C, that is, for non
terminal COO-, which needs type CC. I.e., they where not developed with
NNEU in mind.

fp

On Mon, May 16, 2016 at 9:45 AM, Francesco Pietra <chiendarret_at_gmail.com>
wrote:

> Hello:
> By using VMD in text mode (psfgen) with CHARMM36, I am getting error in MD
> (NAMD2.11):
>
> ERROR: Unable to find angleparams for CC CT1 NH2 (atoms 2971 2974 2980)
>
> Actually, ID/atomtype is
>
> 2971 NH2
>
> 2974 CT1
>
> 2980 CC
>
> for a CYS ligand made NH2 with PRES NNEU.
> ------------------
>
> In used top_all36_prot.prm, angleparams for
>
> NH2 CC CT1
>
> NH2 CC CT2
>
> NH2 CC CT3
>
> do exist.
> ----------------------
>
> Thanks for advice
>
> francesco pietra
>
>
>
> Could the issue arise from having
>

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