The pre-existing .rst files will mess up the MD run if the structure is different. In .out there will be:
ERROR: natom mismatch in inpcrd/restrt and prmtop files!
In old EnzyHTP, this bug will be super delayed if running over files from an incomplete run with a different mutation, as:
Traceback (most recent call last):
File "/gpfs52/data/yang_lab/shaoqz/KE-DE/R5/group_2_1/KE-metrics.py", line 130, in <module>
main()
File "/gpfs52/data/yang_lab/shaoqz/KE-DE/R5/group_2_1/KE-metrics.py", line 117, in main
Dipoles = PDB.get_bond_dipole(pdb_obj.qm_cluster_fchk, a1qm, a2qm)
File "/home/shaoq1/bin/EnzyHTP/Class_PDB.py", line 2837, in get_bond_dipole
if 'Sum' in line:
Exception: Cannot find bond:25-26
This is cause by using existing .mdcrd file from last run with a different mutation.
The pre-existing .rst files will mess up the MD run if the structure is different. In .out there will be:
ERROR: natom mismatch in inpcrd/restrt and prmtop files!In old EnzyHTP, this bug will be super delayed if running over files from an incomplete run with a different mutation, as:This is cause by using existing .mdcrd file from last run with a different mutation.