Dear Justin
Thank you for your reply.
This is my simulation structure file. Initially, it was 7 sheet of 36
cellulose chain (each chain 40 residues). I check the structure (gro file)
every stage in VMD after new box creation, solvating, energy minimization.
The initial structure is not broken. But
Hi.. i think it is not a problem.. according to the previous question, i
think we can use and calculate charges for non-optimized structure (as a
initial charge) and then re-update charges for each optimization process...
in this case, using website atomicchargecalculator will not be a problem..
Hi,
Before to compute the partial charges , you have to optimize the molecule. It
may be very difficult if you have a large molecule (> 100 atoms). So for
polymers with reapeated units, it is always advisable to separate the molecule
into similar molecular blocks. It is straighforward for
