标题: 求助：构建聚合物残基文件运行报错 [打印本页] 作者Author: 1971806673 时间: 2021-8-15 21:44 标题: 求助：构建聚合物残基文件运行报错 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