[gmx-users] a way to constraint molecules(make rigid CS2)

[Richard Broadbent]

Yes virtual sites are the best way to do that in gromacs. If you look at 
how CO_{2} has been built in the past it should give you an idea how to 
build CS_{2}.

Richard

On 20/11/13 10:47, JuYeon wrote:
> Dear gromacs users
> i want to get a Raman spectrum of CS2 molecules(carbon disulfides)
> for that, first i want to run MD of rigid CS2
> so i searched about how to constraint bond lengths and angles
> i found that in a itp file, [constraint] section i can fix bond lengths but i couldnt find how to fix angles
> i searched and searched, finally i got a this answer from gmx-users list about 3years ago
> http://www.mail-archive.com/gmx-users@gromacs.org/msg22843.html
> there, it says the best way to handle linear rigid molecules in gromacs is  using virtual sites
> is this still the best way to make linear rigid molecules?
> if someone answers, i will appreciate so much. 		 	   		   		 	   		
>
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