Hi,
The error is loud and clear here.
>> : No ESP fitting centers and fitting values exist, adding 'iop(6/33=2) iop(6/42=6) iop(6/50=1) .
If you have used G09 to optimize your HEME then add those iops
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: Thakur, Abhishek [mailto:axt651.miami.edu]
Sent: Friday, April 14, 2017 7:43 PM
To: amber.ambermd.org
Subject: [AMBER] BCC charge for my HEME
Hi everyone,
I am trying to calculate BCC charge for my HEME molecule after optimizing in gaussian.
But continouslyI am getting an error
For atom[85]:Fe1, the best APS is not zero, bonds involved by this atom are frozen
Info: Bond types are assigned for valence state 23 with penalty of 2
Error: No ESP fitting centers and fitting values exist, adding 'iop(6/33=2) iop(6/42=6) iop(6/50=1)' to the keyword list
Error: cannot run "/nethome/axt651/apps/amber14/bin/espgen -o ANTECHAMBER.ESP -i HEM.out" in resp() of charge.c properly, exit
Can anyone help me how to tackle this problem.
with regards,
-AT
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Received on Fri Apr 14 2017 - 08:30:02 PDT
