Hi,
I followed the tutorial A1 (advanced version) by Dr. Ross Walker for my
molecule. I was getting stuck in RESP step to calculate the atomic charges.
I got errors as *" Error termination via Lnk1e in
/usr/local/g03-userred/l301.exe at Wed Oct 20 12:39:25 2010.
Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds."
*
This is my p2n file (RED server job number was P540) as below:
REMARK TITLE HIZ-ndm
REMARK CHARGE-VALUE 0
REMARK MULTIPLICITY-VALUE 1
REMARK
ATOM 1 N1 HIZ 56 14.153 16.100 25.158 N
ATOM 2 C2 HIZ 56 13.450 14.869 24.783 CA
ATOM 3 C3 HIZ 56 12.298 15.238 23.822 C
ATOM 4 O4 HIZ 56 12.238 16.384 23.375 O
ATOM 5 C5 HIZ 56 13.063 14.033 26.035 CB
ATOM 6 C6 HIZ 56 11.620 14.000 26.472 CG
ATOM 7 C7 HIZ 56 10.685 13.106 26.055
CD2
ATOM 8 N8 HIZ 56 11.050 14.799 27.465
ND1
ATOM 9 C9 HIZ 56 9.791 14.373 27.604
CE1
ATOM 10 N10 HIZ 56 9.533 13.375 26.744
NE2
ATOM 11 ZN11 HIZ 56 8.600 14.590 29.359 ZN
CONECT 1 2
CONECT 2 1 3 5
CONECT 3 2 4
CONECT 4 3
CONECT 5 2 6
CONECT 6 5 7 8
CONECT 7 6 10
CONECT 8 6 9
CONECT 9 8 10
CONECT 10 7 9
END
Could you please help me? What was the problem caused?
Thank you.
Chinsu
On Tue, Oct 12, 2010 at 3:36 PM, Chinh Su Tran To
<chinh.sutranto.gmail.com>wrote:
> Thanks a lot, Francois :)
>
> Chinh
>
>
> On Tue, Oct 12, 2010 at 3:30 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
>
>> Chinh Su,
>>
>> > I saw all the example files with around 25
>> > atoms, is it the maximum number of atoms I should limit for each
>> submitted
>> > input file?
>>
>> When you want to derive RESP charges, you could have two main limits:
>> - that in the QM program;
>> as you use Gaussian see
>> http://www.gaussian.com/g_tech/g_ur/b_proglimits.htm
>> - that used in the fitting step.
>> We use an adapted RESP version by now (see
>> http://q4md-forcefieldtools.org/RED/resp/) and the boundaries (number
>> of constraints, no molecules etc..) for the fit have been pushed back.
>>
>> Around 100 atoms for this type of complex is acceptable - when you use
>> HF or DFT; at least on our hardware ;-)
>>
>> regards, Francois
>>
>>
>>
>> _______________________________________________
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>>
>
>
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Received on Wed Oct 20 2010 - 04:30:05 PDT
