[gmx-users] gromacs.org_gmx-users Digest, Vol 153, Issue 73

[Mijiddorj Batsaikhan]

Dear Justin,

Thank you very much for quick response.

I want to capitalize cn9, but I could not find small cn9 in my force field.
There is CN9 (capital) only for DNA. There is not any DNA molecules in my
system.


Best regards,
Mijiddorj




>
> On 1/15/17 11:04 PM, Mijiddorj Batsaikhan wrote:
> > Dear gmx users,
> >
> > I am using gromacs-v5.1 with charmm27 force field that extended by
> > swissparams D amino acids.
> >
> > I got a following error.
> >
> > *************************************
> > Fatal error:
> > Unknown bond_atomtype cn9
> > *************************************
> > I searched some solutions, but there is no clear solution.
> > I also checked in atomtype.atp, etc., I could not find cn9, There are all
> > CN9.
> >
> > How can I fix this error? please advice me for modification of FF.
> >
>
> Capitalize it.  GROMACS atom types are case-sensitive.
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
> ==================================================
>