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 ?
>
HETATM 1 O2 1 0.891 4.604 3.469
HETATM 2 O3 2 1.232 6.376 2.048
HETATM 3 CT2 3 1.055 5.174 2.240
HETATM 4 CT1 4 0.983 4.223 1.044
HETATM 5 CT1 5 2.271 3.407 0.857
HETATM 6 CT1 6 3.483 4.282 0.517
HETATM 7 H1 7 0.152 3.534 1.194
HETATM 8 H1 8 0.785 4.794 0.135
HETATM 9 H1 9 2.479 2.844 1.768
HETATM 10 H1 10 2.117 2.697 0.044
HETATM 11 H1 11 4.351 3.645 0.347
HETATM 12 H1 12 3.282 4.859 -0.387
HETATM 13 H1 13 3.700 4.962 1.341
HETATM 14 H2 14 0.756 3.655 3.428
CONECT 1 3 14
CONECT 2 3
CONECT 3 2 1 4
CONECT 4 3 5 7 8
CONECT 5 4 6 9 10
CONECT 6 5 11 12 13
CONECT 7 4
CONECT 8 4
CONECT 9 5
CONECT 10 5
CONECT 11 6
CONECT 12 6
CONECT 13 6
CONECT 14 1
END
Of course its just simple molecule - I tried with others with dfferent atom names (especially I tried to change numbers in atom types but I don't think it's anything to do) - according to the RED manual.
Regards
Tomasz Jasinski
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Received on Wed Mar 02 2005 - 09:53:01 PST
