Dear David,
Thank you for your response.
I could solve the problem a few days ago.
Guillem
Missatge de David A Case <david.case.rutgers.edu> del dia dc., 12 de maig
2021 a les 15:11:
> On Mon, May 03, 2021, Guillem Vila I Julià wrote:
> >
> >I am trying to prepare a simulation of rhodopsin receptor. I have
> >parametrized the residue bound to the Retinal but when i perform the LEaP,
> >I get the following error:
> >
> >Error!
> >Comparing atoms
> > .R<RET 297>.A<C14 64>,
> > .R<RET 297>.A<H28 66>,
> > .R<RET 297>.A<H29 67>, and
> > .R<RET 297>.A<H30 68>
> > to atoms
> > .R<RET 297>.A<C14 64>,
> > .R<THR 1>.A<N 1>,
> > .R<RET 297>.A<H28 66>, and
> > .R<RET 297>.A<H29 67>
> > This error may be due to faulty Connection atoms.
>
> Sorry for the delay in replying.
>
> We are going to need more information. Can you create a small system, just
> a few residues, that has the retinal bound in the way you want? We would
> need to have the input retinal library, the input pdb file, and the exact
> commands given to LEaP. Reproducing the error is a necessary first step
> here.
>
> ....dac
>
>
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Received on Wed May 19 2021 - 06:30:04 PDT
