求助gmx中INTERFACE力场的使用

沙漠猎人

我想用INTERFACE力场生成一个石墨的结构，使用interface2gro.py脚本
网址为：https://github.com/kolmank/interfaceff2gro

原子类型为c，运行的时候报错

Running msi2lmp v3.9.8 / 06 Oct 2016

Forcefield: Class II
Forcefield file name: ./msi2lmp/frc_files/pcff_iff_v1_5_CNT_poly_solv.frc
Output is recentered around geometrical center
Output contains style flag hints
System translated by: 0 0 0
Reading car file: graphite2.car
Reading mdf file: graphite2.mdf

Building internal coordinate lists

Reading forcefield file

Get force field parameters for this system
Unable to find oop data for c c c c

Check parameters for internal consistency
Writing LAMMPS data file graphite2.data for Class II force field

Normal program termination

Traceback (most recent call last):
  File "./interfaceff2gro.py", line 288, in <module>
    gro_file.write(gro_format%(1,'SURF',mass2element[m[1]],m[0]+1,m[2][0]/10,m[2][1]/10,m[2][2]/10))
KeyError: 12.01115


car和mdf文件已上传附件，之后误打误撞把原子类型c改成了Ag，却可以顺利运行，后来又换成Al可以运行，换成c=，br等等都无法运行，最后提示的：KeyError: 12.01115，这个是相对原子质量，实在不知道该怎么修改了，请各位老师指教。


Forcefield: Class II
Forcefield file name: ./msi2lmp/frc_files/pcff_iff_v1_5_CNT_poly_solv.frc
Output is recentered around geometrical center
Output contains style flag hints
System translated by: 0 0 0
Reading car file: graphite2.car
Reading mdf file: graphite2.mdf

Building internal coordinate lists

Reading forcefield file

Get force field parameters for this system
Unable to find bond data for Ag Ag
Unable to find angle data for Ag Ag Ag
Unable to find bondbond data for Ag Ag Ag
Unable to find bondangle data for Ag Ag Ag
Unable to find torsion data for Ag Ag Ag Ag
Unable to find endbonddihedral data for Ag Ag Ag Ag
Unable to find midbonddihedral data for Ag Ag Ag Ag
Unable to find angledihedral data for Ag Ag Ag Ag
Unable to find angleangledihedral data for Ag Ag Ag Ag
Unable to find oop data for Ag Ag Ag Ag
Unable to find angleangle data for Ag Ag Ag Ag

Check parameters for internal consistency
Writing LAMMPS data file graphite2.data for Class II force field

Normal program termination

Cleaning temporary files.

Three files have been created: graphite2.itp, graphite2.gro and system.top.

沙漠猎人

Mialei 发表于 2022-3-27 17:41
我也遇到Traceback (most recent call last):
  File "./interfaceff2gro.py", line 322, in
    gro_fi ...

没有

Mialei

我也遇到Traceback (most recent call last):
  File "./interfaceff2gro.py", line 322, in <module>
    gro_file.write(gro_format%(1,'SURF',mass2element[m[1]],m[0]+1,m[2][0]/10,m[2][1]/10,m[2][2]/10))
KeyError:
请问下您的报错解决了吗？