[gmx-users] Carbon monoxide topology

[Mark Abraham]

If you're happy that such parameters might work with your intended force
field, then you only need to build them into a topology. Assuming you have
some GROMACS experience, check out the relevant parts of chapters 4 and 5
of the manual.

Mark
On Jun 25, 2014 4:01 AM, "라지브간디" <rajiv at kaist.ac.kr> wrote:

> Dear Dr. Vitaly V. Chaban,
>
>
> The charges and non-bonded interactions of Carbon monoxide are set to give
> approximate agreement with the experimental dipole & quardrupole moments (
> J.E. Straub, M. Karplus, Chemical Physics, 1991).
>
>
> According to this article, with the specific point charges and LJ
> parameters fit to give good agreement with the multipole moments of CO as
> well as lattice constant for the Myoglobin with CO structure ( Written for
>
>
> Charmm ff)
>
>
> Hence, i would like to know how do i interpret this values in charmm27 ff
> in gromacs? Thank you for your concern.
> Msg: 3
> Date: Tue, 24 Jun 2014 11:26:02 +0200
> From: "Dr. Vitaly Chaban" <vvchaban at gmail.com>
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Charges & non-bonded interaction values usage
> in different force fields
> Message-ID:
> <CAPXdD+Y4fndZeeL-D+WECT_TmFjkq0Co28DMHbsGcxgDRvCk+A at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> Can you perhaps kindly explain us how "charges and non-bonded
> interaction values" were "experimentally determined"?
>
> Dr. Vitaly V. Chaban
>
> On Tue, Jun 24, 2014 at 10:37 AM, Rj <rajiv at kaist.ac.kr> wrote:
> > Dear all,
> >>
> > Experimentally determined charges and non-bonded interaction values for
> ligand atoms ( Written in charmm) can be used directly in gromacs provided
> charmm27.ff ? or does it need any conversion to use it in gromacs based
> charmm27.ff?
> >
>
>
>
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