Dear Amber users, I am performing QM/MM MD (NTP, 300K) jobs. It is a
proton transfer step, the proton transfer occurs after few thousand steps
(step size=0.5 fs), the atoms in interest are in QM. My QM is 6-31G(d,p)
from G09.
However, to estimate the energy profile, I am trying an umbrella sampling
with the same set of atoms in QM. Points of umbrella sampling are taken
from the above QM/MM MD simulation. But here in the output file the
pressure value is 'NaN'. So the umbrella sampling jobs crash.
I have also done a QM/MM SMD fot the proton transfer and taken the points
from the umbrella sampling from the SMD jobs, the same atoms in QM and
still the problem of NaN in pressure persists.
Any suggestion would be very welcome. Thanks in advance.
*Debodyuti Dutta*
Research Scholar
Indian Institute of Technology Kharagpur
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Received on Thu Jun 09 2016 - 22:00:03 PDT
