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Hi there,
I tried to fit MK charges (calculated from Gaussian) to some 4Fe4S cluster compounds but I observe negative charges being assigned to iron ions. This seems to be illogical from theory. I tried to apply constraints (in many possible ways) but could not stop Multiwfn assigning Fe ions to have negative charge. I needed RESP charges for ONIOM calculations. Is there anyway I can get logical RESP charges for Fe ions in cubane compounds? Please let me know.
Thanks.
-Saurav P.
Hi,
I followed your recommendation and got RESP charges. Thanks a lot. However I had some minor questions for you
1) which functional is better for RESP charges if pure organic ligands (no transition metals) are involved - TPSSh or B3LYP?
2) How do you use MultiWfn to get RESP charges for chromophores as is found in Green Fluorescent Protein (GFP) ( I am sure you aware of the method of use of P2N file to restrict the charges on only chormophore-proper while at the same time capping the chromophore with two methyl groups whose charges are not calculated for example in RED Tools algorithm)??
Thanks.
I mailed you the .fchk and .log files obtained from Gaussian 16 calculation. The steps I followed are outlined as below
>mcm_cofactor......fchk [Enter]
----files loaded successfully-----
----OPTIONS------------
>7 [Enter]
>18 [Enter]
>8 [Enter]
>1 [Enter]
------name of the file with geometry----------
>mcm_cofactor......log [Enter]
------CRASHHHHHHHHH------------
Hi,
I calculated pop=mk for a large enzyme cofactor in gaussian and then trying to do the RESP charge fitting. However as soon as I submit my gaussian log file the program crashes. Is there anyway to solve it.
please let me know if I need to attach my .fchk and .log files and how can I do that!
Thanks.
-Saurav
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