issue of GRO2LAM: invalid literal for int() with base 10:

[singlebook]

I am using GRO2LAM to convert Gromacs input files to Lammps input files. However, I am getting this error:

Warning!! -- There are inconsistencies in your input files invalid literal for int() with base 10: '3.766'

It converts a non-integer value as a string into an integer by using function int(). issue.tar.gz

[hernanchavezthielemann]

Hi, Thanks for submitting this issue. I found some interesting things:

First:

there is a dihedral definition making this error SI OS 1 0.000 3.766 3 SI OH 1 0.000 3.766 3

Adding the oplsaa wildcard symbol solves that problem, by changing those lines to: X SI OS X 1 0.000 3.766 3 X SI OH X 1 0.000 3.766 3

• However, this should be handled in a more explanatory way.

Second:

As you can see in the examples folder the protein used to be in the top file. Therefore, doing that it comes out the converted file.

• So, to solve this, it should be implemented opls recognition outside the top file.

Third:

I've noticed that since there are too many groups in the protein, the restraint option cannot show all the possibilities.

• A nice fix for this could be a y-scroll bar, fixing the maximum window size.

I would say that all of them are enhancement. Nevertheless, number two could be a bug too.

[hernanchavezthielemann]

Hi Wei @singlebook

I think that with the last version this is solved. If you agree I'm going to close this.

Best, Hernan