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标题: 绘制分子表面静电势极值图，怎样删除不需要的静电势极大值点和极小值点？ [打印本页]

作者
Author: zmj110 时间: 2019-10-24 22:41
标题: 绘制分子表面静电势极值图，怎样删除不需要的静电势极大值点和极小值点？
Sob 老师，您好！
最近我在使用您的软件分析静电势的极大值点和极小值点，可是得到的结果都是正值，我应该怎样理解？我想删除一些多余的点，极小值的部分：我应该删除数值较大的数据吗？极大值的部分：我应该删除数值较小的数据吗？我粘贴这部分数据在下面，您能帮我解答吗？非常感谢！

Number of surface minima: 30
#    a.u.       eV    kcal/mol          X/Y/Z coordinate(Angstrom)
   1 40.84124875 1111.34689525628.292004    -8.351277  -1.983340 3.103135
   2 47.51195125 1292.86594129814.224528    -7.810177  -1.703046  -1.135593
   3 36.23561096  986.02111722738.208231    -7.625813  -8.035533 1.015014
   4 41.35585582 1125.35006525951.213087    -7.204938 1.102570  -5.056491
   5 45.06328587 1226.23436728277.662519    -6.959425  -5.238387  -1.487000
   6 38.99095391 1060.99781224467.213488    -6.454367 0.047657 6.340088
   7 54.33141741 1478.43305234093.507739    -4.936458 3.261954  -2.111687
* 8 33.69352100  916.84733221143.021364    -4.626665 -10.882002 1.926764
   9 42.70147423 1161.96620426795.602095    -4.198114 3.338511 5.774309
10 50.64184173 1378.03459231778.262107    -3.808481 4.850139 1.857795
11 51.14456065 1391.71426932093.723254    -2.777790  -4.341493 3.734406
12 47.64741343 1296.55205429899.228401    -1.512513 7.168112 0.499002
13 42.08780579 1145.26743726410.519011    -1.016560 7.195345  -4.038930
14 36.47716687  992.59418822889.786984    -0.620559 -10.829862 0.486704
15 47.12150203 1282.24127729569.213740    -0.501123 1.544285 6.357305
16 53.42710879 1453.82556333526.045038    -0.064327 0.190143  -6.223377
17 39.31059823 1069.69577624667.793497    0.676680 8.354642 3.767223
18 42.11326272 1145.96015526426.493487    0.698209  -6.845336  -5.610167
19 44.62696016 1214.36134128003.863770    1.099154  -5.249383 4.991377
20 45.27970059 1232.12331128413.464916    1.218703  -8.232101  -1.933664
21 41.19419660 1120.95109425849.770310    2.244511 4.246532 6.633424
22 42.04399128 1144.07518326383.024966    2.521617  -1.971582 6.917026
23 50.02527090 1361.25684631391.357740    2.676099  -6.055214 0.868756
24 53.30289989 1450.44566733448.102711    4.384958  -3.520829  -2.291507
25 35.80451186  974.29031422467.689234    4.725711 7.764645 4.772301
26 44.24899867 1204.07648627766.689157    5.329296 0.559373 4.973965
27 52.74559029 1435.28050133098.385360    5.906472 1.242344 0.793584
28 42.30776369 1151.25279526548.544792    6.596977 4.767197  -1.788738
29 41.78206749 1136.94787426218.665168    7.032238  -0.618665  -3.858117
30 36.77554794 1000.71354923077.024088    7.634002 5.910341 2.124231

Number of surface maxima: 18
#    a.u.       eV    kcal/mol          X/Y/Z coordinate(Angstrom)
   1 54.46419643 1482.04615234176.827899    -5.370925 2.657399  -2.292048
   2 58.41224703 1589.47807236654.269132    -3.492176 4.044765  -0.851416
   3 61.91188122 1684.70796238850.324585    -2.993990  -1.288757 3.155000
* 4 72.42894453 1970.89180845449.886980    -2.941611  -2.283974  -0.851416
   5 62.55826245 1702.29688939255.935267    -2.721126 2.273222  -3.694748
   6 64.00185463 1741.57903040161.803799    -2.038214  -2.334951  -4.240627
   7 63.13531434 1717.99927039618.041102    -0.876402  -2.092490 3.291787
   8 64.97736646 1768.12405740773.947225    -0.368829 3.661743 1.860048
   9 58.02547472 1578.95346336411.565643    -0.230053  -5.935974 0.885962
10 62.57500524 1702.75248439266.441539    1.497072 2.283853  -4.029593
11 53.98938138 1469.12577833878.876709    1.463971 5.933683  -2.174359
12 53.13730930 1445.93971733344.192959    1.898811 0.834307 5.261133
13 63.84127127 1737.20933540061.036133    2.277057  -2.019451  -3.688852
14 57.44170318 1563.06823136045.243165    2.830287  -4.611524  -1.496985
15 59.16830309 1610.05140437128.701873    4.134730 2.542589 1.928188
16 55.41175835 1507.83062434771.432484    5.119567  -2.092490 0.440180
17 54.09585313 1472.02302133945.688797    5.475911  -0.222367 1.675198
18 54.80935209 1491.43831634393.416531    5.676160 1.073617  -0.877668

作者
Author: sobereva 时间: 2019-10-25 00:04
阳离子体系通常表面静电势都为正，显然极值点也都为正。没有手动删除的必要

作者
Author: naoki 时间: 2019-10-25 14:41
Sob老师文章里的话：“先激活VMD的OpenGL图形窗口，点击键盘上的0进入VMD的查询模式，然后点击一个表面极值点对应的圆球（必须点正中心。如果目前同时显示了表面顶点则先关闭显示表面顶点免得妨碍选取），文本窗口里如果提示比如index 1”。然后你通过VMD选择需要显示的极值点就好了。

作者
Author: zmj110 时间: 2019-10-25 19:50

naoki 发表于 2019-10-25 14:41
Sob老师文章里的话：“先激活VMD的OpenGL图形窗口，点击键盘上的0进入VMD的查询模式，然后点击一个表面极值 ...

谢谢！

作者
Author: zmj110 时间: 2019-10-25 19:51

sobereva 发表于 2019-10-25 00:04
阳离子体系通常表面静电势都为正，显然极值点也都为正。没有手动删除的必要

谢谢！ Sob老师！

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