Closed singlebook closed 4 years ago
Hi, Thanks for submitting this issue. I found some interesting things:
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
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.
I've noticed that since there are too many groups in the protein, the restraint option cannot show all the possibilities.
I would say that all of them are enhancement. Nevertheless, number two could be a bug too.
Hi Wei @singlebook
I think that with the last version this is solved. If you agree I'm going to close this.
Best, Hernan
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