| 5:49:54 AM PDT - Fri, Jun 6th 2014 |
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Just to complete the story... I solved the problem.
The point is that I am importing the source pdb from Gromacs, and the hydrogen atom names do not match with Nwchem's. When the system is set up, the program complains about some of these names, but not about HB hydrogens. However, if they are included in the QM part, the problem I posted before arises. The solution is to update the name of these atoms to Nwchem's.
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