Peyman Yamin wrote:
Dear GMX users,
I want to add sodium ions (Na+) to a phospholipid (DPPG) I have the structure
with the Na replaced with O.
That doesn't make sense to me.
I get a .top with this from prodrg and try to
add the Na manually at the right place by removing the corresponding O. I use
GROMOS 96.1 forcefield. GMX version 3.3.1. I have a problem:
* In .top file, as far as I can understand, I should just replace OA with NA+
and set the mass and charge.
DPPG has a centre: [ O-P(O)=O ] -
The Na+ should be around this with +1 charge.
should I put charge +1 ?
* which parameters should I place in the top as the Na+ is not bonding. I need
LJ and Coulomb params. I have C6 and C12 them from ffG43a1nb.itp. (NA+ OA)
but I'm not sure where should I put it in the top file. What should I insert
manually in top file at all?
Sodium is not going to form any bond. It's a labile ion, so needs its
own [ molecule ] section. The easiest approach is to construct a
topology for the anion, and then use genion to add suitable amounts of
Na+ afterwards. Check out some tutorial material for the approach here.
Mark
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