On 3/10/18 1:24 PM, Faezeh Pousaneh wrote:
Dear Justin
One more question please,
Do we need to have constraint in this model of CO2? Isn't it so that we
have fixed the bond lengths and angles (180) in the topology by this method?
The molecule behaves as a rigid rotor. The math is all laid o
Dear Justin
One more question please,
Do we need to have constraint in this model of CO2? Isn't it so that we
have fixed the bond lengths and angles (180) in the topology by this method?
I run 2 simulations, one with constraints = all-angles and the other
with constraints
= all-bonds, I get dif
Thank you.
Best regards
On Wed, Mar 7, 2018 at 1:38 PM, Justin Lemkul wrote:
>
>
> On 3/7/18 6:24 AM, Faezeh Pousaneh wrote:
>
>> Dear Justin,
>>
>> I have 2 questions regarding your tutorial on Carbon Dioxide in this link:
>> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx
>> -t
On 3/7/18 6:24 AM, Faezeh Pousaneh wrote:
Dear Justin,
I have 2 questions regarding your tutorial on Carbon Dioxide in this link:
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/vsites/index.html
1- I see that in your simple simulation you use no boundary conditions,
pb