Please reply to the list not me, thanks.
I doubt these coeffs worked for your other simulations. Since you used pair_modify arithmetic your O-H interactions would be zero. How can this be the correct setup for SPC water?
Ray
Hi,
I checked the spc water model again, and it seems that LJ epsilon, sigma of OH, HH = 0.0. I checked that spc water is rigid water molecule, so I added the fix shake in my following in file. But it still does not work.
Thank you for your reply.
Xiao
It's hard to get a complicate script right the first time. Start with
something that you know is right and then add to it. For example, try
running examples/peptide without the peptide molecules. That will give
you a good starting point for bulk water.
2015-11-10 9:57 GMT-07:00 xx <[email protected]...>: