PC GAMESS-related discussion club

Alex Granovsky
gran@classic.chem.msu.su

it seems your structure has several hydrogen atoms missing.
I would also recommend you to use DIIS or SOSCF SCF convergers.

Regards,
Alex Granovsky



On Sun Dec 16 '07, Amit wrote
-----------------------------
>Hi Pedro,
>Thanks for your help. Actually, I have this line in the .inp file (see  line 7 in attachment). Could you please take a quick look and see if anything is wrong with the file?
>Best,
>Amit.
>PC. I agree with you about not being dependent on the GUI. I used it mainly to turn my pdb-style coordinates to GAMESS compatible file.
>
>
>On Sun Dec 16 '07, Pedro Silva wrote
>------------------------------------
>>On Sat Dec 15 '07, Amit wrote
>>-----------------------------
>>>I have been using GAMESS (via Facio) to optimize a small pdb file containing the coordinates of NADPH (enzyme cofactor, see attached file). GAMESS starts running, but then the aborts with the following error message:

>>>Execution of GAMESS terminated abnormally
>>>*** PC GAMESS Output***
>>>*** Failure to Locate Stationary Point    ***

>>>Can anybody explain this?
>>>Thanks,
>>>Amit.
>>
>>
>>You must include the following line in your gamess input file:

>> $statpt nstep=xxx $end

>>(with xxx substituted by the number of optimixation steps you plan to use. I usually set it to 150, and use the last set of coordinates as input to a new job, in case it has not converged)
>>
>>
>>Pedro Silva

>>PS: Gamess syntax is actually very easy to learn. I learnt Gamess by studying a few of the test jobs, and checking the manual for each command.The manual is very clearly written, and I find the refs.doc file very helpful in understanding the underlying theory.  I found that a graphical user interace (GUI) is only needed to build your molecule, and by writing the Gamess comands ourselves we can precisely tune it to do what we want, not simply what the helpful people who wrote the GUI thought we might want....