Hello
I am setting up a new umbrella sampling QM-MM MD according to the standard template of NAMD . With either namd 3.0.1 or 2.14, and MOPAC, on Linyx 64 the umbrella fails to start with the following error
DIDN'T FIND vdW PARAMETER FOR ATOM TYPE qC
Notice that the parameters I used are those that allowed MD with this system, plus the umbrella colvars. Also, no keyword "qmVdwParams" was introduced. Even setting that keyword off, same issue.
Thanks for suggesting on where to intervene.
Francesco Pietra
Additional info: the on launching the conf file what happens is exactly as a previous QM-MM MD of this system until
Info: Reading pdb file my-qm.pdb (where QM atoms and bonds to MM atoms are marked)
Info: TIME FOR READING PDB FILE: 0.0704683
Info:
Info: Using the following PDB file for QM parameters: my-qm.pdb
At this point it crashed with
FATAL ERROR: DIDN'T FIND vdW PARAMETER FOR ATOM TYPE qC
while the QM-MM MD simulation continued by detecting QM atoms and bonds to MM atoms
Info: Number of QM atoms (excluding Dummy atoms): 245
Info: We found 18 QM-MM bonds.
Info: Applying user defined multiplicity 1 to QM group ID 1
Info: 1) Group ID: 1 ; Group size: 245 atoms ; Total PSF charge: 1
Info: Found user defined charge 1 for QM group ID 1. Will ignore PSF charge.
Info: MM-QM pair: 144:156 -> Value (distance or ratio): 1.09 (QM Group 0 ID
Why the umbrella QM-MM MD was unable to to the same is unclear
fp
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