Currently there are a number of hard coded limits in both the qatom and the qprep module. Those concern the maximum number of atoms in the FEP file and the maximum number of atoms in a residue. Even though those limits are violated, Q will happily build a topology and try to run it with no chance of succeeding.
This should be changed to either
fail the topology building / run initialisation with warning to the user
or
replacing of hard coded limits by dynamic memory allocation
This issue is just for me as a reminder to fix this.
Currently there are a number of hard coded limits in both the qatom and the qprep module. Those concern the maximum number of atoms in the FEP file and the maximum number of atoms in a residue. Even though those limits are violated, Q will happily build a topology and try to run it with no chance of succeeding. This should be changed to either
This issue is just for me as a reminder to fix this.