cp2k/data/MM_POTENTIAL

&MM_FIT_POT 
RADIUS  0.44 Angstrom
7   
0.230734   1.45439  Bohr
0.270339   1.09485  Bohr
0.0758554   4.90671  Bohr
0.190667   0.883485  Bohr
0.17373   1.96564  Bohr
0.127689   2.65816  Bohr
0.0951041   3.59164  Bohr
&END

&MM_FIT_POT
RADIUS  0.78 Angstrom
7   
0.0659236   1.52746  Bohr
0.112021   1.74891  Bohr
0.0648734   4.29703  Bohr
0.0797339   3.37316  Bohr
0.0978985   2.66634  Bohr
0.113883   2.13022  Bohr
0.056382   5.56571  Bohr
&END
Changed tests for qm/mm... teo. svn-origin-rev: 2840 2004-09-15 15:13:52 +00:00			`&MM_FIT_POT`
			`RADIUS 0.44 Angstrom`
			`7`
			`0.230734 1.45439 Bohr`
			`0.270339 1.09485 Bohr`
			`0.0758554 4.90671 Bohr`
			`0.190667 0.883485 Bohr`
			`0.17373 1.96564 Bohr`
			`0.127689 2.65816 Bohr`
			`0.0951041 3.59164 Bohr`
			`&END`
Copying qmmm tests in test/QS/ with reasonable input values.. Tests in regtest are just for checking. No reasonable results have to be expected from those input files. svn-origin-rev: 2769 2004-08-23 07:30:14 +00:00
Changed tests for qm/mm... teo. svn-origin-rev: 2840 2004-09-15 15:13:52 +00:00			`&MM_FIT_POT`
			`RADIUS 0.78 Angstrom`
			`7`
			`0.0659236 1.52746 Bohr`
			`0.112021 1.74891 Bohr`
			`0.0648734 4.29703 Bohr`
			`0.0797339 3.37316 Bohr`
			`0.0978985 2.66634 Bohr`
			`0.113883 2.13022 Bohr`
			`0.056382 5.56571 Bohr`
			`&END`
Copying qmmm tests in test/QS/ with reasonable input values.. Tests in regtest are just for checking. No reasonable results have to be expected from those input files. svn-origin-rev: 2769 2004-08-23 07:30:14 +00:00