Ceilidh ... Re: about DLC

Firefly and PC GAMESS-related discussion club

Re: about DLC

Vladimir A. Mironov
vladimir.a.mironov@gmail.com

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

Sat Dec 18 '10 12:37pm

This message read 980 times