命令功能
利用gmx grompp命令生成的tpr文件为系统添加离子。在执行gmx grompp命令之后,会对整个体系的电荷情况进行检查,正常情况下,体系的电荷应该是整数的,这里可以看到我们的系统呈现出一个小数,此时会出现一个warning。之后加离子的时候也是根据系统的正负电荷的状态来添加离子。比如这里我们是正6,那么我们可以添加6个氯离子在系统中从而形成电中性的系统。
NOTE 2 [file topol.top, line 48]:
System has non-zero total charge: 6.000002
Total charge should normally be an integer. See
http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
for discussion on how close it should be to an integer.
一个实例
gmx genion -s ion.tpr -o solv-RIB.gro -p topol.gro -nname CL -nn 6
命令执行后会让选择将来替换为离子的时候选择哪些分子来执行。
Reading file topol.tpr, VERSION 5.1.4 (single precision)
Reading file topol.tpr, VERSION 5.1.4 (single precision)
Will try to add 0 NA ions and 6 CL ions.
Select a continuous group of solvent molecules
Group 0 ( System) has 51192 elements
Group 1 ( Protein) has 3381 elements
Group 2 ( Protein-H) has 1724 elements
Group 3 ( C-alpha) has 227 elements
Group 4 ( Backbone) has 681 elements
Group 5 ( MainChain) has 906 elements
Group 6 ( MainChain+Cb) has 1111 elements
Group 7 ( MainChain+H) has 1125 elements
Group 8 ( SideChain) has 2256 elements
Group 9 ( SideChain-H) has 818 elements
Group 10 ( Prot-Masses) has 3381 elements
Group 11 ( non-Protein) has 47811 elements
Group 12 ( Water) has 47811 elements
Group 13 ( SOL) has 47811 elements
Group 14 ( non-Water) has 3381 elements
Select a group: 13
Selected 13: 'SOL'
Number of (3-atomic) solvent molecules: 15937
Processing topology
Back Off! I just backed up temp.topDDa7Ex to ./#temp.topDDa7Ex.1#
Replacing 6 solute molecules in topology file (topol.top) by 0 NA and 6 CL ions.
Back Off! I just backed up topol.top to ./#topol.top.3#
Replacing solvent molecule 1600 (atom 8181) with CL
Replacing solvent molecule 4436 (atom 16689) with CL
Replacing solvent molecule 3496 (atom 13869) with CL
Replacing solvent molecule 14523 (atom 46950) with CL
Replacing solvent molecule 14838 (atom 47895) with CL
Replacing solvent molecule 2529 (atom 10968) with CL
我们这里选择水分子来替换为氯离子。
(Abs_Met_Oxydation) [fanxuezhe@fanxuezhe test_gro_pdb]$ tail solv_RIB.gro
16158SOL OW51172 7.876 7.872 7.968
16158SOL HW151173 7.906 7.800 7.906
16158SOL HW251174 7.837 7.832 8.051
16159CL CL51175 0.940 3.560 6.490
16160CL CL51176 1.592 5.353 7.211
16161CL CL51177 0.083 6.844 6.608
16162CL CL51178 2.272 0.813 4.975
16163CL CL51179 6.136 7.644 4.609
16164CL CL51180 7.755 0.063 4.342
8.02702 8.02702 8.02702
通过检查文件的结尾处的信息,我们可以看出有6个水分子被替换为了CL。
下面是原来的gro文件的最后几行,可以看出编号从16158到16164的水分子被替换为氯离子。
(Abs_Met_Oxydation) [fanxuezhe@fanxuezhe test_gro_pdb]$ tail \#solv_RIB.gro.2#
16162SOL OW51184 7.523 7.793 7.481
16162SOL HW151185 7.431 7.765 7.452
16162SOL HW251186 7.554 7.870 7.425
16163SOL OW51187 7.520 7.614 7.766
16163SOL HW151188 7.503 7.697 7.712
16163SOL HW251189 7.610 7.577 7.744
16164SOL OW51190 7.876 7.872 7.968
16164SOL HW151191 7.906 7.800 7.906
16164SOL HW251192 7.837 7.832 8.051
8.02702 8.02702 8.02702
相关参数
-s
指定gmx grompp命令生成的tpr文件
-o
指定新生成的gro文件的名称,在这个文件里将会显示出新增加的氯离子。
-nname
表明要新增加的负电原子的种类,可以根据体系的性质进行添加,系统带5个正电,则可以加上带5个负电的离子,默认是CL离子
-nn
指定添加的带负电离子的个数
-pname
与-nname类似,用来表明要添加的正离子的类型,默认为NA离子(钠离子)
-np
与nn类似,表明要添加的正离子的个数