new

Unitcells/actp.mer

+monomer 17
+vector1  0.000 0.000 0.000
+vector2  2.500 0.000 0.000
+C  -0.29730000        5.2104534966     -0.0000000000     -0.0000000000     1            
+C   0.41360000        4.1550668582     -0.0009171311      1.0757356564     1            
+O  -0.45200000        4.4628051142      0.0002654549      2.2658253596     3            
+C  -0.17330000        2.7178432528     -0.0016535909      0.6715459632     1            
+C  -0.09270000        2.3235537263     -0.0015085290     -0.6721008298     1            
+C  -0.15610000        0.9665586590     -0.0006818615     -1.0045827941     1            
+C  -0.10630000        0.0000000000      0.0000000000      0.0000000000     1            
+C  -0.15440000        0.3877572266     -0.0001378382      1.3386389685     1            
+C  -0.07300000        1.7394145706     -0.0009496743      1.6756905051     1            
+H   0.11810000        6.2002218356      0.0017581161      0.4667223676     2            
+H   0.11810000        5.1220230926      0.9008865705     -0.6127286307     2            
+H   0.11810000        5.1264428602     -0.9010291803     -0.6127305171     2            
+H   0.14110000        3.0507893566     -0.0008562658     -1.4785997401     2            
+H   0.14300000        0.6636425800      0.0006117267     -2.0484483472     2            
+H   0.14180000       -1.0553051913     -0.0005511570     -0.2620453287     2            
+H   0.14530000       -0.3648465062      0.0015695330      2.1244543659     2            
+H   0.16610000        2.0306538538      0.0001626103      2.7249130174     2            
+HEADH  1 0  -0.8994   0.6512  0.0067  2
+TAILH  2 0  2.1749   0.2380  0.0025  2
+mer_width 8.8
+merlength 8.52
+CONNECTIONS
+ 1   4    2  10  11  12
+ 2   3    1   3   4
+ 3   1    2  
+ 4   3    2   5   9  
+ 5   3    4   6  13
+ 6   3    5   7  14
+ 7   3    6   8  15
+ 8   3    7   9  16
+ 9   3    4   8  17
+10   1    1
+11   1    1
+12   1    1
+13   1    5
+14   1    6
+15   1    7
+16   1    8
+17   1    9
+H   1    1
+T   1    2

Unitcells/amtsyr.mer

+monomer 19
+vector1  0.000 0.000 0.000
+vector2  2.500 0.000 0.000
+C    -0.19590000              0.0000000000      0.0000000000      0.0000000000     1
+C    -0.08930000              1.0003358064      0.0018086821     -1.1150466371     1
+C    -0.23920000              0.6674131405      0.0057262221     -2.4145773739     1
+C    -0.05200000              2.4179820963      0.0007151361     -0.7299144351     1
+C    -0.13500000              3.0978164233      1.2098392032     -0.5412411243     1
+C    -0.14870000              4.4459018213      1.2088058007     -0.1768669258     1
+C    -0.14810000              5.1184451931      0.0000000000      0.0000000000     1
+C    -0.14860000              4.4434787003     -1.2058044898     -0.1869877554     1
+C    -0.13430000              3.1001613664     -1.2083275131     -0.5511204996     1
+H     0.09300000              -1.0268359549      0.0022708678     -0.3811326375    2
+H     0.09300000               0.1211184650      0.8876433235      0.6300100629    2
+H     0.09300000               0.1173794913     -0.8915367221      0.6251132270    2
+H     0.13240000              -0.3705799647      0.0078341156     -2.7304869025    2
+H     0.13240000               1.4224063434      0.0080992141     -3.1962280641    2
+H     0.15170000               2.5788215094      2.1552822632     -0.6788543727    2
+H     0.14860000               4.9686343726      2.1506291568     -0.0328392754    2
+H     0.14730000               6.1675589781     -0.0008020109      0.2828981525    2 
+H     0.14790000               4.9683697439     -2.1478708067     -0.0507966743    2
+H     0.15180000               2.5833628118     -2.1541778980     -0.6952049138    2 
+HEADH  1 0  -0.8994   0.6512  0.0067  2
+TAILH  2 0  2.1749   0.2380  0.0025  2
+mer_width 8.8
+merlength 8.52
+CONNECTIONS
+ 1   4    2  10  11  12
+ 2   3    1   3   4
+ 3   3    2  13  14 
+ 4   3    2   5   9  
+ 5   3    4   6  15
+ 6   3    5   7  16
+ 7   3    6   8  17
+ 8   3    7   9  18
+ 9   3    4   8  19
+10   1    1
+11   1    1
+12   1    1
+13   1    3
+14   1    3
+15   1    5
+16   1    6
+17   1    7
+18   1    8
+19   1    9
+H   1    1
+T   1    2

Unitcells/dcp.mer

+monomer 21
+vector1  0.000 0.000 0.000
+vector2  2.500 0.000 0.000
+C  -0.12      0.0000000000      0.0000000000      0.0000000000    1             
+C  -0.12      5.0229472818     -1.0560997892     -0.9238606646    1            
+O  -0.60      4.8187692086     -0.2644479466      1.3050525798    3             
+C   0.60     4.3910065607     -0.0000000000      0.0000000000    1             
+C  -0.18      4.9114273011      1.3862210239     -0.4214380577    1             
+C  -0.00      2.8560173131     -0.0183676000     -0.0235299245    1             
+C  -0.06      2.1664688565      0.8128098278      0.7973680888    1             
+C  -0.06      0.6842506234      0.8222349474      0.8075892838    1             
+C  -0.06      0.7261694541     -0.9193300845     -0.9024326401    1             
+C  -0.06      2.0698477472     -0.9335112684     -0.9177888277    1             
+H   0.06     4.5383878954      2.1832559044      0.2546205686    2             
+H   0.06     4.5870438749      1.6242296864     -1.4576322047    2             
+H   0.06     6.0219325286      1.4119056986     -0.3836842471    2             
+H   0.06     6.1314025649     -1.0207937232     -0.8492043059    2             
+H   0.06     4.7453905263     -0.8763821509     -1.9849462980    2             
+H   0.06     4.6990376707     -2.0763922923     -0.6257268516    2             
+H   0.06     2.6849871267      1.4880264584      1.4706097925    2             
+H   0.06     0.1542198130      1.4970751576      1.4721380220    2             
+H   0.06    -1.0852694461      0.0060383293      0.0071445418    2             
+H   0.06     0.1674486526     -1.5843270420     -1.5535111838    2             
+H   0.06     2.5600661259     -1.6229454420     -1.5944902371    2             
+HEADH  1 0  -0.8994   0.6512  0.0067  2
+TAILH  2 0  2.1749   0.2380  0.0025  2
+mer_width 2.8
+merlength 6.52
+

Unitcells/dcp_charged.mer

+monomer 21
+vector1  0.000 0.000 0.000
+vector2  2.500 0.000 0.000
+C  -0.18      0.0000000000      0.0000000000      0.0000000000    1             
+C  -0.18      5.0229472818     -1.0560997892     -0.9238606646    1            
+O  -0.60      4.8187692086     -0.2644479466      1.3050525798    3             
+C   0.10     4.3910065607     -0.0000000000      0.0000000000    1             
+C  -0.18      4.9114273011      1.3862210239     -0.4214380577    1             
+C  -0.00      2.8560173131     -0.0183676000     -0.0235299245    1             
+C  -0.06      2.1664688565      0.8128098278      0.7973680888    1             
+C  -0.06      0.6842506234      0.8222349474      0.8075892838    1             
+C  -0.06      0.7261694541     -0.9193300845     -0.9024326401    1             
+C  -0.06      2.0698477472     -0.9335112684     -0.9177888277    1             
+H   0.06     4.5383878954      2.1832559044      0.2546205686    2             
+H   0.06     4.5870438749      1.6242296864     -1.4576322047    2             
+H   0.06     6.0219325286      1.4119056986     -0.3836842471    2             
+H   0.06     6.1314025649     -1.0207937232     -0.8492043059    2             
+H   0.06     4.7453905263     -0.8763821509     -1.9849462980    2             
+H   0.06     4.6990376707     -2.0763922923     -0.6257268516    2             
+H   0.06     2.6849871267      1.4880264584      1.4706097925    2             
+H   0.06     0.1542198130      1.4970751576      1.4721380220    2             
+H   0.06    -1.0852694461      0.0060383293      0.0071445418    2             
+H   0.06     0.1674486526     -1.5843270420     -1.5535111838    2             
+H   0.06     2.5600661259     -1.6229454420     -1.5944902371    2             
+HEADH  1 0  -0.8994   0.6512  0.0067  2
+TAILH  2 0  2.1749   0.2380  0.0025  2
+mer_width 2.8
+merlength 6.52
+

Unitcells/dcpfull.mer

+monomer 42
+vector1  0.000 0.000 0.000
+vector2  2.500 0.000 0.000
+C    0.30        0.0000000000      0.0000000000      0.0000000000   1              
+C    0.06        7.2452669747      0.0000000000      0.0000000000   1              
+O   -0.30        4.8225931587      0.7678812149     -1.0986701262   3              
+O   -0.30        4.8777950637      0.4569867451      0.1914001631   3              
+C    0.30        4.6121371909     -4.0538713386     -1.9616692862   1              
+C    0.00        0.7789773280     -0.6261126640     -0.9723983254   1              
+C    0.00        3.7651367517     -3.4983280624     -1.0033670512   1              
+C   -0.18        0.4342236346      1.1932113290      0.5772359547   1              
+C   -0.18        5.8688417618     -3.4928516497     -2.1885069349   1             
+C   -0.18        1.9921016935     -0.0592755135     -1.3710590468   1              
+C   -0.18        4.1739049986     -2.3825539798     -0.2686139156   1              
+C   -0.06        1.6479308523      1.7656268926      0.1843667244   1              
+C   -0.06        6.2841715182     -2.3752441416     -1.4580648279   1              
+C   -0.06        3.7106055410      2.0523038992     -2.7702859067   1              
+C   -0.06        4.2045553716      3.0397953088     -0.5447479084   1              
+C   -0.06        5.8709872609     -0.9506784809      1.8383989845   1              
+C   -0.06        2.4506279308      1.1487535816     -0.8030323587   1              
+C   -0.06        5.4419491323     -1.7993755550     -0.4788564464   1              
+C   -0.06        3.7995768445      1.7295760639     -1.2662226513   1              
+C   -0.06        5.8441495597     -0.5634911406      0.3472111632   1              
+H    0.06       -0.9394831867     -0.4403747950      0.3080539854   2              
+H    0.06        4.2940720144     -4.9181236246     -2.5303154027   2              
+H    0.06        0.4441140950     -1.5540655980     -1.4177114053   2              
+H    0.06        2.7883503099     -3.9311286711     -0.8298572472   2              
+H    0.06       -0.1708221802      1.6768318575      1.3334411503   2              
+H    0.06        6.5242672244     -3.9242067143     -2.9342721949   2              
+H    0.06        2.5779934298     -0.5725138121     -2.1224873862   2              
+H    0.06        3.4914932014     -1.9694489355      0.4628131755   2              
+H    0.06        1.9409984487      2.6884493411      0.6626361624   2              
+H    0.06        7.2647311577     -1.9767589477     -1.6724100786   2              
+H    0.06        3.4855740602      1.1461089129     -3.3698272138   2              
+H    0.06        2.9161774858      2.8057676126     -2.9630169665   2              
+H    0.06        4.6780114328      2.4568630803     -3.1391302213   2              
+H    0.06        4.3047745914      2.8824247625      0.5501760084   2              
+H    0.06        3.4540299240      3.8402347178     -0.7218305505   2              
+H    0.06        5.1861950418      3.3993054323     -0.9221215885   2              
+H    0.06        4.8791632839     -1.3068940946      2.1857805304   2              
+H    0.06        6.6156844127     -1.7557348397      2.0208247860   2              
+H    0.06        6.1405269764     -0.0719846686      2.4635661184   2              
+H    0.06        7.2996804291      0.3177920378     -1.0628805962   2              
+H    0.06        8.0365474586     -0.7581586075      0.1855281060   2              
+H    0.06        7.4682314787      0.8901906868      0.6269946064   2              
+HEADH  1 0  -0.8994   0.6512  0.0067  2
+TAILH  2 0  2.1749   0.2380  0.0025  2
+mer_width 8.8
+merlength 8.52
+

Unitcells/dcpv2.ucell

+21
+1.0
+    20.0000    0.0000       0.0000
+     0.0000   20.0000       0.0000
+     0.0000    0.0000      20.0000
+Direct
+1    0.2937    0.2641    0.0968  1 C  12
+1    0.5117    0.1733    0.9861  1 C  12
+3    0.4730    0.2658    0.9226  1 O  16
+1    0.4837    0.2449    0.9885  1 C  12
+1    0.5367    0.2905    0.0207  1 C  12
+1    0.4175    0.2502    0.0269  1 C  12
+1    0.3854    0.3099    0.0299  1 C  12
+1    0.3212    0.3170    0.0662  1 C  12
+1    0.3275    0.1984    0.0941  1 C  12
+1    0.3857    0.1915    0.0613  1 C  12
+2    0.5206    0.3436    0.0207  1 H  1
+2    0.5464    0.2751    0.0732  1 H  1
+2    0.5845    0.2878    0.9924  1 H  1
+2    0.5588    0.1719    0.9567  1 H  1
+2    0.5228    0.1545    0.0372  1 H  1
+2    0.4755    0.1391    0.9615  1 H  1
+2    0.4059    0.3539    0.0055  1 H  1
+2    0.2964    0.3653    0.0680  1 H  1
+2    0.2467    0.2693    0.1234  1 H  1
+2    0.3050    0.1556    0.1189  1 H  1
+2    0.4087    0.1425    0.0606  1 H  1

Unitcells/pe.mer

 monomer 6 atoms polyethylene
 vector1  0.000 0.000 0.000
 vector2  2.500 0.000 0.000
-C       0.0000   0.0000  0.0000 1
-C       1.2574   0.8644  0.0090 1
-H      -0.0265  -0.6336 -0.9121 2
-H      -0.0266  -0.6524  0.8988 2
-H       1.2472   1.5028  0.9193 2
-H       1.2472   1.5216 -0.8879 2
-HEADH  1  -0.8994   0.6512  0.0067
-TAILH  2  2.1749   0.2380  0.0025
-mer_width 3.0
+C    -0.12   0.0000   0.0000  0.0000 1
+C    -0.12   1.2574   0.8644  0.0090 1
+H     0.06 -0.0265  -0.6336 -0.9121 2
+H     0.06 -0.0266  -0.6524  0.8988 2
+H     0.06  1.2472   1.5028  0.9193 2
+H     0.06  1.2472   1.5216 -0.8879 2
+HEADH  1 0.0  -0.8994   0.6512  0.0067  2
+TAILH  2 0.0  2.1749   0.2380  0.0025  2
+mer_width 2.6
 merlength 2.52

Unitcells/void.ucell

+0
+1.0
+    1.00000         0.0000000000      0.0000000000
+       0.0000000000   1.0000         0.0000000000
+       0.0000000000      0.00000        1.0000000
+Direct