Re: [AMBER] BCC charge for my HEME

From: Thakur, Abhishek <axt651.miami.edu>
Date: Fri, 14 Apr 2017 16:16:23 +0000

Hi Dr.Elvis


In the mean time when I was trying for BCC charge

 it is giving some other error


Running: /nethome/axt651/apps/amber14/bin/bondtype -j full -i ANTECHAMBER_BOND_TYPE.AC0 -o ANTECHAMBER_BOND_TYPE.AC -f ac

For atom[85]:Fe, 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

Running: /nethome/axt651/apps/amber14/bin/atomtype -i ANTECHAMBER_AC.AC0 -o ANTECHAMBER_AC.AC -p gaff
Total number of electrons: 378; net charge: -3

Running: /nethome/axt651/apps/amber14/bin/sqm -O -i sqm.in -o sqm.out
Error: cannot run "/nethome/axt651/apps/amber14/bin/sqm -O -i sqm.in -o sqm.out" of bcc() in charge.c properly, exit


This time error seems to be different.

________________________________
From: Elvis Martis <elvis.martis.bcp.edu.in>
Sent: Friday, April 14, 2017 4:29:23 AM
To: AMBER Mailing List
Subject: Re: [AMBER] BCC charge for my HEME

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<http://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 - 09:30:02 PDT
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