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Re^5: GAMESS optimization error

Amit
amit1b@hotmail.com


Thanks! I'm just wondering about the extra hydrogens, since the phosphates should be deprotonated at physiological pH.
Best,
Amit.


On Sun Dec 16 '07, Alex Granovsky wrote
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>Hi Amit and Pedro,

>I was able to converge it by adding four hydrogens by the (almost) arbitrary manner, changing hamiltonian to AM1 and forcing DIIS.

>The input file I used is attached.

>Best regards,
>Alex
>
>
>
>
>On Sun Dec 16 '07, Pedro Silva wrote
>------------------------------------
>>NADPH has -4 charge, but your input file has ICHARG=0. I have tried to converge it with ICHARG=-4, but it did not work. Neither did it work with 4 extra hydrogens attached to the phosphates and ICHARG=0.
>>I guess you might try to split you NAPDH molecule in two according to the process described in the tutorial

>>http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/http://classic.chem.msu.su/gran/gamess/

>>Pedro S


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