计算化学公社»论坛首页 › 理论与计算化学 (Theoretical and Computational Chemistry) › 波函数分析与Multiwfn (Wavefunction Analysis & Multiwfn) › 【已解决】使用Multiwfn脚本RESP.sh 计算RESP时出错

【已解决】使用Multiwfn脚本RESP.sh 计算RESP时出错

查看数: 9276 | 评论数: 7 | 收藏 Add to favorites 0

关灯 | 提示：支持键盘翻页<-左右->

帖子模式

奏华

发布时间: 2021-5-8 21:39

正文摘要:

本帖最后由奏华于 2021-5-9 21:28 编辑在Ubuntu端学习使用Multiwfn的过程中按照指南安装好了Multiwfn 功能正常可以使用尝试计算一个小分子取名(4K6I)的RESP电荷这是小分子的pdb文件信息搜索相关错误 ...

回复 Reply

奏华 发表于 Post on 2021-5-9 21:25:57

非常感谢各位老师帮忙解答

lyj714 发表于 Post on 2021-5-9 16:39:58

版本问题，g09 B本来就有bug，有些数据他没输出来，所以也就无法拟合静电势

牧生 发表于 Post on 2021-5-9 15:35:12

本帖最后由牧生于 2021-5-9 15:36 编辑

帮你看了一下，用的g16，完全没问题。

./RESP.sh  4K6I.pdb -1 1
结果如下

C -6.124639 0.787209 -1.011329 0.7332392231
C -4.806516 0.203750 -0.468328 0.0885248662
C -3.587671 0.453589 -1.114027  -0.2466843579
C -4.791902 -0.585777 0.690656  -0.2728603635
C -3.600741 -1.112374 1.188340  -0.1317412262
C -2.376039 -0.866749 0.539123 0.1065248621
C -2.391437 -0.065473 -0.618379  -0.1486384155
C -1.097371 -1.435438 1.041911 0.0050147213
C -1.041370 -2.634508 1.654690  -0.4251088002
C    0.152791 -0.653013 0.809707 0.0290062530
C    0.310550 0.663887 1.300690 0.2439650897
C -0.765205 1.350941 2.103595  -0.4108728199
C    1.515682 1.316889 1.037224  -0.3727619495
C    1.208881 -1.236812 0.103957  -0.2143002713
C    2.423792 -0.580142 -0.155093  -0.1469683939
C    3.501890 -1.315205 -0.964148 0.5771976999
C    3.694563 -2.756706 -0.455651  -0.4554951987
C    3.064267 -1.366751 -2.444164  -0.3375029025
C    4.852876 -0.585256 -0.836637  -0.1486089142
C    4.722948 0.920300 -1.002306  -0.1105220800
C    3.852243 1.565873 0.093171 0.5583524403
C    2.573511 0.743693 0.308292  -0.0962820654
C    3.523306 3.003466 -0.352663  -0.4182471378
C    4.633689 1.626588 1.423912  -0.3542411236
O -7.160438 0.525638 -0.352783  -0.8109505026
O -6.039063 1.468213 -2.061896  -0.8135169530
H -3.606235 1.069059 -2.015563 0.1487293722
H -5.742699 -0.764260 1.196479 0.1535628221
H -3.610100 -1.701492 2.108504 0.1289012481
H -1.450643 0.144331 -1.132840 0.1198863502
H -0.095144 -3.026263 2.035582 0.1614150631
H -1.931268 -3.255429 1.784257 0.1614150631
H -0.362214 2.227851 2.630860 0.1135410139
H -1.591714 1.692571 1.459799 0.1135410139
H -1.209179 0.671791 2.847321 0.1135410139
H    1.637457 2.327982 1.431324 0.1860349927
H    1.061112 -2.250395 -0.271156 0.1389156122
H    4.538975 -3.227853 -0.984115 0.0939120971
H    3.918015 -2.767879 0.622691 0.0939120971
H    2.808710 -3.385272 -0.627818 0.0939120971
H    3.811895 -1.905709 -3.048968 0.0665462324
H    2.100342 -1.887895 -2.548579 0.0665462324
H    2.942530 -0.358121 -2.866320 0.0665462324
H    5.552186 -0.997006 -1.582729 0.0251459184
H    5.289360 -0.811513 0.150439 0.0251459184
H    4.282909 1.146786 -1.987755 0.0185268128
H    5.716897 1.396956 -0.993637 0.0185268128
H    3.008896 3.579481 0.430259 0.0840926932
H    4.454900 3.539370 -0.595935 0.0840926932
H    2.886235 3.001779 -1.250963 0.0840926932
H    4.023242 2.087557 2.215350 0.0709987415
H    4.922834 0.623315 1.770627 0.0709987415
H    5.550125 2.227570 1.305074 0.0709987415

sobereva 发表于 Post on 2021-5-9 12:25:43