Re: [gmx-users] Missing G53A6 parameters

[Justin A. Lemkul]

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.

-Justin

--- On Wed, 7/22/09, Justin A. Lemkul <jalem...@vt.edu> wrote:

From: Justin A. Lemkul <jalem...@vt.edu> Subject: Re: [gmx-users] Missing
G53A6 parameters To: mpmcgov...@wisc.edu, "Discussion list for GROMACS
users" <gmx-users@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.

-Justin

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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

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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

========================================
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