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Gomathi
tgomathi_goms@yahoo.co.in

Thank you

Regards
Gomathi



On Sat Dec 18 '10 12:37pm, Vladimir A. Mironov wrote
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>ifzmat is an array of fixed internals.
>If you want to freeze an internal coordinate, you should add it into the ifzmat by the following way. First, you should write a type of internal
>1 - bond
>2 - angle
>3 - dihedral
>Then, you should specify numbers of all atoms that form this coordinate in the corresponding order. In your example ifzmat(1)=3,1,2,6,8 means that a dihedral of atoms with numbers 1,2,6,8 is frozen. ifzmat(1)=2,2,3,4, 3,1,2,6,8 means, that an angle of atoms 2,3,4 is frozen too.
>If you make a surface scans, you should specify coordinates you wand to scan in ifzmat.
>
>
>On Sat Dec 18 '10 3:33am, Gomathi wrote
>---------------------------------------
>>Hi,

>>can anyone help me in explaining this following ifzmat.

>>Thank you

>>regards
>>gomathi
>>
>>
>>zmat dlc=1 auto=1 ifzmat(1)=3,1,2,6,8 scan=.t. DLCTOL=1D-7 $end                
>> $surf orig1=0 disp1=3 ndisp1=121 reuse=.t. $end                                  
>>!
>>! 2D scan
>>! $zmat dlc=1 auto=1 ifzmat(1)=2,2,3,4, 3,1,2,6,8 scan=.t. DLCTOL=1D-7 $end
>>! $surf orig1=100 disp1=5 ndisp1=3 orig2=10 disp2=10 ndisp2=12 reuse=.t. $end

>> O           8.0   0.0374557837  -1.1027096878  -0.3376953819
>> C           6.0  -0.7964523310   0.1095440073  -0.4758062859
>> N           7.0   0.1154272554   1.2394362543  -0.2622262147
>> C           6.0   1.2851496962   0.6560737192   0.3759656047
>> O           8.0   1.1964117525  -0.7958132340   0.1745293777
>> C           6.0  -1.9330312967   0.0214472911   0.5314082852
>> H           1.0  -1.5375980169  -0.0389777264   1.5730971108
>> H           1.0  -2.5258618719  -0.9004185610   0.3200348483
>> H           1.0  -2.5919598392   0.9167531937   0.4409660129
>> H           1.0  -1.1990582309   0.0737050240  -1.5269253078
>> H           1.0   0.3526816463   1.6713979564  -1.1350298150
>> H           1.0   1.2501648737   0.8326689594   1.4840207961
>> H           1.0   2.2629141988   0.9831942031  -0.0617411589