Re: [gmx-users] selection of start or end terminus

Dear Alex, A single amino acid is not a peptide sine it has no peptide bonds. Kind regards, Erik > On 22 Jun 2016, at 20:19, Alexander Alexander > wrote: > > Thanks for your response. > > And then why does "1" go wrong for a single amino acid in zwitterions >

Re: [gmx-users] selection of start or end terminus

On 6/22/16 2:19 PM, Alexander Alexander wrote: Thanks for your response. And then why does "1" go wrong for a single amino acid in zwitterions form, as well? Isn't a single amino acid is a kind of peptide with only one residue? OPLS makes special changes to CA in the case of a zwitterion.

Re: [gmx-users] selection of start or end terminus

Thanks for your response. And then why does "1" go wrong for a single amino acid in zwitterions form, as well? Isn't a single amino acid is a kind of peptide with only one residue? Thanks. Regards, Alex On Wed, Jun 22, 2016 at 8:05 PM, Justin Lemkul wrote: > > > On 6/22/16

Re: [gmx-users] selection of start or end terminus

On 6/22/16 12:53 PM, Alexander Alexander wrote: Dear Gromacs user, In the selection of start or end terminus type for peptide in OPLS_AA force field, what is the diffeece between option 0 and 1 in below list? I am interested in the Zwitterion form, but the option 0 is Zwitterion form if I am

[gmx-users] selection of start or end terminus

Dear Gromacs user, In the selection of start or end terminus type for peptide in OPLS_AA force field, what is the diffeece between option 0 and 1 in below list? I am interested in the Zwitterion form, but the option 0 is Zwitterion form if I am not wrong! Select start terminus type for 0: