[gmx-users] nitrogen itp file with virtual site
aa5635737 at gmail.com
Mon Jul 17 03:20:11 CEST 2017
Hello GROMACS users,
This is Ali, I'm new to Gromacs and doing MD simulation of nitrogen at
super critical point.The structure I use is different from regular nitrogen
(N-N). As you know N atom has a negative charge which means the nitrogen
molecule will be negatively charged, therefore I need to use massless and
charged virtual site to equilibrate the molecule. I have looked on the
tutorial about CO2 to produce the XXX.itp but didnot work with me. Could
anyone have done it before tell me how to do it ?
Here are the parameters:
N :mass =14.0067, epsilon =(0.3026 KJ/mol), sigma =(0.332 nm), Charge
XX (massless, charged particle ):mass =0, epsilon=0, sigma=0 Charge= 0.964
Thank you very much.
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