I have coordinates of 32 glucose molecules that forms eight unit cells of a certain point group of a crystal. There are no bonds between glucose molecules. If I want to prepare the drude system, how could I load the pdb without splitting them. I tried the following:
read sequ aglc 32
open read card name "input.pdb" unit 21
generate A first none last none setup warn drude dmass 0.4
autogenerate angles dihedrals
read coor pdb unit 21
Error message shows: After reading, there are no coordinates for selected atom
If I have to read each molecule separately, how could I avoid splitting the pdb into 32 pieces?
Or do I have to rebuild the crystal from one asymmetric unit?
Either is very inconvenient for me
Last edited by Allen_123; 01/07/21 11:15 AM.