From: Ajasja Ljubetič (ajasja.ljubetic_at_gmail.com)
Date: Fri Jun 24 2011 - 03:46:18 CDT
Have you tried using
first NNEU
last CNEU
when generating the psf? Using ACE/CT3 is also an option, depending on your
needs.
Best regards,
Ajasja
On Thu, Jun 23, 2011 at 23:17, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:
> How did you generate the psf? You have a carbonyl carbon attached to a
> polar hydogen. I don't think this exists in the protein force field.
>
>
> On Jun 23, 2011, at 8:51 AM, Jorgen Simonsen wrote:
>
> > Hi all,
> >
> > I am doing a simulation on a membrane peptide where the ends are kept
> > neutral with the following types in the psf
> >
> > 1 A 1 VAL H1 H 0.000000 1.0080 0
> > 2 A 1 VAL C1 C 0.510000 12.0110 0
> >
> > I use the par_all27_prot_lipid.prm file and get the following error
> >
> > FATAL ERROR: UNABLE TO FIND BOND PARAMETERS FOR C H (ATOMS 2 1)
> >
> > so I have not been able to locate the parameters for this patch among
> > the charmm files - anybody know how to solve this problem?
>
>
>
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