Użytkownik FyD <fyd.u-picardie.fr> napisał:
>> I\'ve just installed RED/XRED and Gamess and I\'ve got problem with
>> pptimization of molecules. I get:
>>
>> rungms [OK]
>> gamess.01.x [OK]
>> ddikick.x [OK]
>> resp [OK]
>>
>> The structure is being optimized ... [FAILED]
>
>Can you send me your initial PDB file ?
>
I've found the answer - silly me. In PDB file generated by Hyperchem lines started by "HETATM" - I changed it to "ATOM" and it works. Strange report in log file pointed my mind in completely another direction.
Thanks and regards.
Tomasz Jasinski
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Received on Wed Mar 02 2005 - 13:53:01 PST
