Dear David,
I apologize for the confusion. There are no partial charges on the graphene
sheet . The only interactions between the sheet and water are from VdW
interactions.
To give some background:
We were initially simulating graphene oxide with water which has partial
charges. Then to test the
On 2013-04-21 18:25, Sapna Sarupria wrote:
Dear David and all,
Thanks for the suggestions!
I did increase the box size to twice that of the sheet dimensions. The
sheet is 10 x 10 nm^2 and now is place in the center of a 20 x 20 x 20 nm^3
box with the droplet size of about 5 nm (4142 water mole
Dear David and all,
Thanks for the suggestions!
I did increase the box size to twice that of the sheet dimensions. The
sheet is 10 x 10 nm^2 and now is place in the center of a 20 x 20 x 20 nm^3
box with the droplet size of about 5 nm (4142 water molecules). I still see
the droplet spreading.
I
On 2013-04-21 12:39, Dr. Vitaly Chaban wrote:
Yes, the water droplet should remain a droplet on graphene.
Since you have a droplet, I assume you have much vacuum in the system. I
would not use PME for such system, but would rather "compensate" it by
using larger cutoffs.
It could be an artifact
Dear David, Vitaly and all,
Thanks for the thoughts/comments. There are no partial charges on the
carbons in this sheet. (Sorry if there was any confusion about this).
I used gromacs_4.5.5 version for these simulations. I also did increase the
graphene sheet size to 10 nm x 10 nm and the box size
Yes, the water droplet should remain a droplet on graphene.
Since you have a droplet, I assume you have much vacuum in the system. I
would not use PME for such system, but would rather "compensate" it by
using larger cutoffs.
If you need a simple advice, it is -- enlarge the box to avoid any
inte
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