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标题: 求助木质素VG模型物和六水合锌离子结合后画静电势图的结果是全红的，该怎么改 [打印本页]

作者
Author: Wxl0112 时间: 2025-8-27 16:28
标题: 求助木质素VG模型物和六水合锌离子结合后画静电势图的结果是全红的，该怎么改
各位老师，我用高斯对木质素VG模型物和六水合锌离子的结构单独优化后，又优化了他们结合的结构，然后画静电势图的时候，VG的看着还很正常，但是六水合锌离子和二者结合的静电势全是红的，是电荷的问题吗，但是我看文献里复合结构的时候也没有这种问题，想请教一下该怎么解决
以下是优化VG与水合锌离子的gjf的文本：
%mem=200GB
%nprocshared=64
%chk=\public\home\acvnmkfs91\apprepo\gaussian\16-hy\case\VGZn-1\VGZn-1.chk
# opt=(calcfc,cartesian,gdiis) freq b3lyp/genecp empiricaldispersion=gd3bj scrf=(solvent=generic,read)

VGZn-1

2 1
Zn                2.06238600 -1.74845600 -0.40391500
O                3.97508400 -2.67242500 -0.05453800
O                1.52713700 -3.73621300 -1.08228500
O                2.89964200 -0.02095300 0.33056700
O                2.66560300 -1.43427800 -2.45620800
O                1.30359200 -2.34217800 1.44170500
O                0.29735800 -0.93000900 -1.14757700
H                4.20990600 -3.59812000 -0.20828600
H                4.75240300 -2.20296300 0.27839600
H                1.50282900 -3.95056900 -2.02606800
H                0.81695700 -4.22934700 -0.64647700
H                2.70272900 0.81438600 -0.16636600
H                2.65885800 0.22952100 1.25010300
H                2.07494100 -0.86638800 -2.97303600
H                3.56118400 -1.35045400 -2.81193100
H                1.80030900 -2.92931500 2.02741900
H                0.83301100 -1.65813600 2.00837300
H                0.02346000 -0.19764000 -0.55728900
H                -0.50828200 -1.47897000 -1.27973500
O                0.29441100 1.26886400 0.62801400
O                0.14600000 -0.58486900 3.00196900
O                2.19149300 1.15942000 2.81405000
O                -2.30100400 -2.13487100 -0.97989800
O                -4.77050000 -0.81525200 -1.02777500
O                2.37834200 2.39811200 -0.68691700
C                -0.03893400 1.66762400 1.97943500
C                -0.75309500 0.51285200 2.72804500
C                -1.93285700 0.03218300 1.92392300
C                1.20709900 2.21646100 2.66513400
C                -1.76722100 -1.00152700 1.00221400
C                -3.14373200 0.72514200 1.92179100
C                -2.70266100 -1.26074300 0.01300500
C                0.03010300 2.21663400 -0.36681800
C                -4.13377200 0.42708200 0.97778900
C                -3.91608100 -0.53603800 -0.01978400
C                1.10563100 2.78794000 -1.06505600
C                -1.28353100 2.52831900 -0.70923400
C                0.84767800 3.69849900 -2.09262200
C                -1.53822400 3.44174700 -1.73396300
C                -0.47201000 4.02504000 -2.41863100
C                -3.15452800 -3.26994200 -1.27221300
C                -6.03215000 -0.13261500 -1.07641800
C                3.49776500 3.14888100 -1.19752600
H                -0.75868700 2.49191300 1.92984300
H                -1.09111400 0.92268600 3.68840600
H                0.93872600 2.60873300 3.65264100
H                1.62582300 3.02580300 2.05933700
H                -0.88338700 -1.61853400 1.01056000
H                -3.32875900 1.51736900 2.64209200
H                0.92809900 -0.20795200 3.44057600
H                -5.06526900 0.97850000 1.00219100
H                -2.09569700 2.05296000 -0.16871200
H                2.94619400 1.50103500 3.31498300
H                1.66011400 4.16203800 -2.63820300
H                -2.56060300 3.69136300 -1.99524100
H                -0.65832800 4.73832300 -3.21428300
H                -2.62445900 -3.85470800 -2.02448300
H                -3.30037800 -3.86316800 -0.36420900
H                -4.11286500 -2.93306000 -1.66537100
H                -6.61991200 -0.33913600 -0.17639500
H                -5.88532900 0.94609500 -1.19428800
H                -6.54477300 -0.53053900 -1.95069500
H                4.37711500 2.74848700 -0.69330900
H                3.59704600 3.01636800 -2.27880100
H                3.38242500 4.20904600 -0.95755700

C H O 0
def2tzvp
****
Zn 0
def2tzvp
****

Zn 0
SDD

eps=52.0
epsinf=4.8

作者
Author: -HMDS- 时间: 2025-8-27 16:36
本帖最后由 -HMDS- 于 2025-8-27 09:37 编辑

Sorry, my working computer doesn't supply Chinese.

It is because the ESP for the other two are all positive due to the exist of Zn2+. The default color is red for positive, and blue for negative. If you want to change this, just change the color projection, and give the color bar. It is very common for molecule with charges.

作者
Author: Wxl0112 时间: 2025-8-27 16:45

-HMDS- 发表于 2025-8-27 16:36
Sorry, my working computer doesn't supply Chinese.

It is because the ESP for the other two are al ...

I'll give it a try, thank you

作者
Author: pal 时间: 2025-8-27 16:56
VMD的话修改graphics-Representations-Trajectory-Color Scale Data Range

作者
Author: sobereva 时间: 2025-8-28 04:13
使用Multiwfn+VMD快速地绘制静电势着色的分子范德华表面图和分子间穿透图（含视频演示）
http://sobereva.com/443（http://bbs.keinsci.com/thread-11080-1-1.html）

上文强调得没法更明确了，对于整体带净电荷的体系必须自己改色彩刻度范围

作者
Author: Wxl0112 时间: 2025-8-28 08:29

pal 发表于 2025-8-27 16:56
VMD的话修改graphics-Representations-Trajectory-Color Scale Data Range

好的好的，谢谢

作者
Author: Wxl0112 时间: 2025-8-28 08:30

sobereva 发表于 2025-8-28 04:13
使用Multiwfn+VMD快速地绘制静电势着色的分子范德华表面图和分子间穿透图（含视频演示）
http://sobereva. ...

好的好的，谢谢社长

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