Hi there,
I'm working on MOFs ( metal organic frameworks) with gromacs, before
starting the simulation, I should introduce my molecule in
aminoacids.rtp file, that I did it, my problem is I have 4 repetitive
structures (Ligands) and 2 metals, the whole charge of molecule is zero
but every one of
The overall charge for an entire molecule has to be an integer value,
anything other than that is physically impossible. So you have to fix your
charges so that is the case, and you must have done something wrong where
you pull/calculated the charges.
Catch ya,
Dr. Dallas Warren
Drug Delivery, D
