求助：构建聚合物残基文件运行报错

1971806673

老师，您好，我构建了一个PVDF的.rtp文件，运行命令gmx pdb2gmx -f PVDF.pdb -o PVDF.gro出现这种错误：Problem with chain definition, or missing terminal residues.This chain does not appear to contain a recognized chain molecule.
If this is incorrect, you can edit residuetypes.dat to modify the behavior.
8 out of 8 lines of specbond.dat converted successfully
Checking for duplicate atoms....
Generating any missing hydrogen atoms and/or adding termini.
Now there are 3 residues with 21 atoms
Making bonds...
Number of bonds was 21, now 19
Generating angles, dihedrals and pairs...
-------------------------------------------------------
Program:     gmx pdb2gmx, version 2019.6
Source file: src\gromacs\gmxpreprocess\toputil.cpp (line 69)

Fatal error:
Increase MAXSLEN in the grompp code to at least 46, or shorten your definition
of bonds like 0.753   2.259   0.000  -3.012  -0.000   0.000 to at most 31
For more information and tips for troubleshooting, please check the GROMACS

website at http://www.gromacs.org/Documentation/Errors
我将PVDF的残基文件和结构文件附上，请老师帮我看一下是什么问题？这种问题该如何修改rtp呢？

苏玖染

0.753   2.259   0.000  -3.012  -0.000   0.000
这个意思就是说你给的数据太长，可以用一个define的字段来代替，比如：OS_C_CA_CA
然后使用gmx pdb2gmx的时候会在topol.top里面自动用OS_C_CA_CA字段代替你的参数，最后你只用在topol里面#define一下OS_C_CA_CA字段具体的参数值，就行了，注意键参数的函数类型需要删除和修改

具体可以参考TPPMKTOP生成RTP的文件，以及Gromacs自带的力场参数中的RTP文件和ffbonded.itp