HI
Have a look at this old post
http://archive.ambermd.org/201302/0067.html
By the way ,there are good HEME parameters available from
http://onlinelibrary.wiley.com/doi/10.1002/jcc.21922/full. >> see the supporting Material.
You may only have to tweak those parameters for your case.
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 9:46 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] BCC charge for my HEME
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 - 10:00:02 PDT
