CCL: CCL question about limitations of PCM
- From: khunter#%#mta.ca
- Subject: CCL: CCL question about limitations of PCM
Sent to CCL by: khunter#%#mta.ca
We are investigating a transition state of a proton transfer mechanism. We
successfully modelled such a state in the gas phase and are now looking at the
solvation effects using the PCM method. However, the transfering hydrogen is
unbound (according to the gas phase) and upon trying to do a solvation
calculation we receive the following error.
United Atom Topological Model (UA0 parameters set).
UA0: Hydrogen 21 is unbound. Keep it explicit at all point on the
UA0: potential energy surface to get meaningful results.
Is this error a limitation of the PCM or does anyone have advice on how to
correct this error? Any assistance would be greatly appreaciated.