[gmx-users] Missing G53A6 parameters
Justin A. Lemkul
jalemkul at vt.edu
Wed Jul 22 19:27:15 CEST 2009
Michael McGovern wrote:
> Thanks a lot for the response. They are derived from spectroscopic data.
> You're saying I should find more spectroscopic data?
For consistency with the force field, yes. Otherwise you'll have to have some
compelling reason for reviewers as to why any QM calculations are necessary.
> --- On Wed, 7/22/09, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>> From: Justin A. Lemkul <jalemkul at vt.edu> Subject: Re: [gmx-users] Missing
>> G53A6 parameters To: mpmcgovern at wisc.edu, "Discussion list for GROMACS
>> users" <gmx-users at gromacs.org> Date: Wednesday, July 22, 2009, 1:14 PM
>> Michael McGovern wrote:
>>> Hello everyone. I'm trying to do a simulation
>> with the 53A6 parameters of a
>>> molecule that contains a sulfur atom bonded to a CH1
>> atom and a nitrogen
>>> atom. There are no bonded parameters (bond,
>> angle, dihedral) for these
>>> combinations. Does anyone have any idea what I
>> could do about that? Should
>>> I resort to QM calculations? Thank you.
>> Refer to the original reference for the force field derivation. Many
>> bonded parameters come from spectroscopic data, IIRC.
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>> -- ========================================
>> Justin A. Lemkul Ph.D. Candidate ICTAS Doctoral Scholar Department of
>> Biochemistry Virginia Tech Blacksburg, VA jalemkul[at]vt.edu | (540)
>> 231-9080 http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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