[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 <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.
>> 
>> -Justin
>> 
>>> _______________________________________________
>> gmx-users mailing list
>>> gmx-users at gromacs.org
>> http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the
>> archive at http://www.gromacs.org/search before posting! Please don't post
>> (un)subscribe requests to the list. Use the www interface
>>> or send it to gmx-users-request at gromacs.org.
>> Can't post? Read
>>> http://www.gromacs.org/mailing_lists/users.php
>>> 
>> -- ========================================
>> 
>> 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
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

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