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Re: Frozen more than 300 Cartesian coordinates during geometry optimization

Alex Granovsky
gran@classic.chem.msu.su

On Sun Jan 4 '15 8:29am, Patrick SK Pang wrote
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>I want to frozen the Cartesian coordinates of a DNA molecule during geometry optimization using Firefly 8.0.0. Can Firefly 8.0.0 frozen 363 coordinates? Attached please find the input file for your information.

Yes Firefly can do this. You used wrong syntax in your input file.
The $statpt group should be as follows:

 $STATPT IFREEZ(1)=4,5,6,7,8,9,10,
         11,12,13,14,15,16,17,18,19,20, 
         21,22,23,24,25,26,27,28,29,30, 
         31,32,33,34,35,36,37,38,39,40, 
         41,42,43,44,45,46,47,48,49,50, 
         51,52,53,54,55,56,57,58,59,60, 
         61,62,63,64,65,66,67,68,69,70, 
         71,72,73,74,75,76,77,78,79,80, 
         81,82,83,84,85,86,87,88,89,90, 
         91,92,93,94,95,96,97,98,99,100,
         101,102,103,104,105,106,107,108,109,110, 
         111,112,113,114,115,116,117,118,119,120, 
         121,122,123,124,125,126,127,128,129,130, 
         131,132,133,134,135,136,137,138,139,140, 
         141,142,143,144,145,146,147,148,149,150, 
         151,152,153,154,155,156,157,158,159,160, 
         161,162,163,164,165,166,167,168,169,170, 
         171,172,173,174,175,176,177,178,179,180, 
         181,182,183,184,185,186,187,188,189,
         193,194,195,196,197,198,199,200,
         201,202,203,204,205,206,207,208,209,210, 
         211,212,213,214,215,216,217,218,219,220, 
         221,222,223,224,225,226,227,228,229,230, 
         231,232,233,234,235,236,237,238,239,240, 
         241,242,243,244,245,246,247,248,249,250, 
         251,252,253,254,255,256,257,258,259,260, 
         261,262,263,264,265,266,267,268,269,270, 
         271,272,273,277,278,279,280,
         281,282,283,284,285,286,287,288,289,290, 
         291,292,293,294,295,296,297,298,299,300, 
         301,302,303,304,305,306,307,308,309,310, 
         311,312,313,314,315,316,317,318,319,320, 
         321,322,323,324,325,326,327,328,329,330, 
         331,332,333,334,335,336,337,338,339,340, 
         341,342,343,344,345,346,347,348,349,350, 
         351,352,353,354,355,356,357,358,359,360, 
         361,362,363,364,365,366,367,368,369,370, 
         371,372 
 $END

Kind regards,
Alex Granovsky


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